Bartlett, Rodney J.
Overview
Works:  53 works in 132 publications in 2 languages and 968 library holdings 

Genres:  Conference papers and proceedings 
Roles:  Author, Editor, Other, htt 
Publication Timeline
.
Most widely held works by
Rodney J Bartlett
Comparison of ab initio quantum chemistry with experiment for small molecules : the state of the art by
Rodney J Bartlett(
Book
)
14 editions published in 1985 in English and held by 297 WorldCat member libraries worldwide
At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: StateoftheArt." The intent of the symposium was to bring together forefront experimen talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not available from experiment
14 editions published in 1985 in English and held by 297 WorldCat member libraries worldwide
At the American Chemical Society meeting in Philadelphia, Pennsylvania, U.S.A., a symposium was organized entitled, "Comparison of Ab Initio Quantum Chemistry with Experiment: StateoftheArt." The intent of the symposium was to bring together forefront experimen talists, who perform the types of clean, penetrating experiments that are amenable to thorough theoretical analysis, with inventive theore ticians who have developed high accuracy ab initio methods that are capable of competing favorably with experiment, to assess the current applicability of theoretical methods in chemistry. Contributions from many of those speakers (see Appendix A) plus others selected for their expertise in the subject are contained in this volume. Such a book is especially timely, since with the recent develop ment of new, more accurate and powerful ab initio methods coupled with the exceptional progress achieved in computational equipment, ab initio quantum chemistry is now often able to offer a third voice to resolve experimental discrepancies, assist essentially in the interpre tation of experiments, and frequently, provide quantitatively accurate results for molecular properties that are not available from experiment
Manybody methods in chemistry and physics : MBPT and coupledcluster theory by
Isaiah Shavitt(
Book
)
20 editions published between 2009 and 2010 in English and held by 264 WorldCat member libraries worldwide
Describes the mathematical and diagrammatic techniques employed in the popular manybody methods to determine molecular structure, properties and interactions.Résumé de l'éditeur
20 editions published between 2009 and 2010 in English and held by 264 WorldCat member libraries worldwide
Describes the mathematical and diagrammatic techniques employed in the popular manybody methods to determine molecular structure, properties and interactions.Résumé de l'éditeur
Correlation and localization(
Book
)
7 editions published in 1999 in English and held by 177 WorldCat member libraries worldwide
This volume contains review and research articles in a field of quantum chemical methodology: the theory of electron correlation and the localization problem. Correlation energy (i.e., the energy beyond the HartreeFock) plays an important role in the theoretical description of several chemical processes (reactions, excitations, ionization) while localization in quantum chemistry usually emerges as a mathematical transformation of the wave function. The connection between these two issues is provided by the need to evaluate correlation energy for larger molecules, which is much easier in terms of localized contributions. The articles selected discuss copuled cluster, perturbational and geminalbased schemes, and cover wave function as well as density based approaches
7 editions published in 1999 in English and held by 177 WorldCat member libraries worldwide
This volume contains review and research articles in a field of quantum chemical methodology: the theory of electron correlation and the localization problem. Correlation energy (i.e., the energy beyond the HartreeFock) plays an important role in the theoretical description of several chemical processes (reactions, excitations, ionization) while localization in quantum chemistry usually emerges as a mathematical transformation of the wave function. The connection between these two issues is provided by the need to evaluate correlation energy for larger molecules, which is much easier in terms of localized contributions. The articles selected discuss copuled cluster, perturbational and geminalbased schemes, and cover wave function as well as density based approaches
Recent advances in coupledcluster methods by
Rodney J Bartlett(
Book
)
13 editions published in 1997 in English and Undetermined and held by 144 WorldCat member libraries worldwide
Today, coupledcluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory. In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities
13 editions published in 1997 in English and Undetermined and held by 144 WorldCat member libraries worldwide
Today, coupledcluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory. In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities
The Coupled Cluster Theory Electron Correlation Workshop "Fifty Years of the Correlation Problem" : Cedar Key, Florida, 1519
June 1997 by Coupled Cluster Theory Electron Correlation Workshop "Fifty Years of the Correlation Problem"(
Book
)
3 editions published in 1998 in English and held by 7 WorldCat member libraries worldwide
3 editions published in 1998 in English and held by 7 WorldCat member libraries worldwide
Molecular Interactions and Properties with ManyBody Methods by
Rodney J Bartlett(
)
5 editions published between 1990 and 1996 in English and held by 4 WorldCat member libraries worldwide
During the course of this research, CC/MBPT theories have been established as being among the most accurate available, and very efficient and generally applicable computer codes have been developed to perform CC/MBPT calculations. These methods have been employed for the first time in large scale ab initio calculations of potential energy surfaces. Two of the papers produced in this research have been identified by authorities as being among the most influential papers in the 50year history of computational quantum chemistry, and four have been identified by Current Contents as qualifying as science citation classics. (jes)
5 editions published between 1990 and 1996 in English and held by 4 WorldCat member libraries worldwide
During the course of this research, CC/MBPT theories have been established as being among the most accurate available, and very efficient and generally applicable computer codes have been developed to perform CC/MBPT calculations. These methods have been employed for the first time in large scale ab initio calculations of potential energy surfaces. Two of the papers produced in this research have been identified by authorities as being among the most influential papers in the 50year history of computational quantum chemistry, and four have been identified by Current Contents as qualifying as science citation classics. (jes)
Molecular Interactions with ManyBody Methods by
Rodney J Bartlett(
Book
)
4 editions published between 1982 and 1988 in English and held by 4 WorldCat member libraries worldwide
This report summarized publications and invited presentations supported by our AFOSR grant on 'Molecular Interactions with ManyBody Methods'. In this effort new manybody methods have been developed to treat openshell molecules; to apply to properties like moments, polarizabilities, hyperpolarizabilities, spindensities and spinspin coupling constants; infrared spectra; and a variety of applications to interesting molecules including the unknown metastable N3H3 system. The latter molecule, though isoelectronic with ozone and cyclopropane is not known experimentally. However, we find that it should exist in three stable structures. Furthermore, we have preedited its IR spectra to aid in its experimental identification, which should be possible in matrix isolation. Other applications work has focused on the accurate, numerical orbital treatment of anions. (mjm)
4 editions published between 1982 and 1988 in English and held by 4 WorldCat member libraries worldwide
This report summarized publications and invited presentations supported by our AFOSR grant on 'Molecular Interactions with ManyBody Methods'. In this effort new manybody methods have been developed to treat openshell molecules; to apply to properties like moments, polarizabilities, hyperpolarizabilities, spindensities and spinspin coupling constants; infrared spectra; and a variety of applications to interesting molecules including the unknown metastable N3H3 system. The latter molecule, though isoelectronic with ozone and cyclopropane is not known experimentally. However, we find that it should exist in three stable structures. Furthermore, we have preedited its IR spectra to aid in its experimental identification, which should be possible in matrix isolation. Other applications work has focused on the accurate, numerical orbital treatment of anions. (mjm)
Metastable molecules in ground and excited states : theory development, implementation and applications by
Rodney J Bartlett(
Book
)
3 editions published in 2000 in English and held by 3 WorldCat member libraries worldwide
Development of new quantum theory for the accurate description of molecular structure and spectra. Implementation of this new theory into general purpose computer programs (ACES II) to make it possible for many investigators, besides ourselves, to readily apply these new methods to problems of their interest. Application of these new methods to high energy, density molecules, assessing their energy content, stability, possible synthetic paths, activation barriers, and providing spectroscopic fingerprints for identification
3 editions published in 2000 in English and held by 3 WorldCat member libraries worldwide
Development of new quantum theory for the accurate description of molecular structure and spectra. Implementation of this new theory into general purpose computer programs (ACES II) to make it possible for many investigators, besides ourselves, to readily apply these new methods to problems of their interest. Application of these new methods to high energy, density molecules, assessing their energy content, stability, possible synthetic paths, activation barriers, and providing spectroscopic fingerprints for identification
On Metastable Molecules in Ground and Excited States: Theory Development, Implementation and Applications by
Rodney J Bartlett(
Book
)
3 editions published in 2004 in English and held by 3 WorldCat member libraries worldwide
Develop new theory based upon coupledcluster theory, density functional theory, and density matrix functional theory to more accurately and easily describe the structure, spectra, and reactions of molecules. Implement these new methods into general purpose computer programs, such as ACES II, to enable their routine application by nonexperts to problems of their interest. Use these methods to provide numerical results for problems pertinent to AFOSR
3 editions published in 2004 in English and held by 3 WorldCat member libraries worldwide
Develop new theory based upon coupledcluster theory, density functional theory, and density matrix functional theory to more accurately and easily describe the structure, spectra, and reactions of molecules. Implement these new methods into general purpose computer programs, such as ACES II, to enable their routine application by nonexperts to problems of their interest. Use these methods to provide numerical results for problems pertinent to AFOSR
Identification and synthesis of high nitrogen propellants by
Rodney J Bartlett(
Book
)
3 editions published in 2002 in English and held by 3 WorldCat member libraries worldwide
(SOME HIGHLlGHTS OF OUR RECENT WORK  = Provided the reference theoretical results required in the identification of the transient N4 Molecule5. = Developed new coupledcluster methods for obtaining accurate Raman intensities, which are crucial to the identification of many polynitrogen species 6. = Showed that it is unlikely to be able to synthesize N4 with only one of two molecules excited Both need to be excited into either triplet or quintet states and caused to collide 9 = Demonstrated that an ionic lattice composed of N5 + and N3 is not likely to exist 8. = Proposed that the next target for the DARPA program should be to synthesize the pentazole anion, N5, the
3 editions published in 2002 in English and held by 3 WorldCat member libraries worldwide
(SOME HIGHLlGHTS OF OUR RECENT WORK  = Provided the reference theoretical results required in the identification of the transient N4 Molecule5. = Developed new coupledcluster methods for obtaining accurate Raman intensities, which are crucial to the identification of many polynitrogen species 6. = Showed that it is unlikely to be able to synthesize N4 with only one of two molecules excited Both need to be excited into either triplet or quintet states and caused to collide 9 = Demonstrated that an ionic lattice composed of N5 + and N3 is not likely to exist 8. = Proposed that the next target for the DARPA program should be to synthesize the pentazole anion, N5, the
Computational Prediction of Kinetic Rate Constants(
)
3 editions published between 2006 and 2009 in English and held by 3 WorldCat member libraries worldwide
This is the Final Technical Report / Final Phase I Summary Report for the STTR on topic #AF05T010 entitled Computational Prediction of Kinetic Rate Constants. In Phase I it has been shown that the combination of electronic structure offered by the ACES program system and the userfriendly interface of HyperChem can be combined together to provide the data required from quantum chemistry to provide thermal rate constants for molecules. The actual rate constant evaluation is accomplished in the new module, ACESRATE, using transition state theory, variational transition state theory, and RRKM. All of these methods were coded into ACESRATE in Phase I. The primary objective of the project was the design and testing of the interface that makes such calculations easy for nonexpert users
3 editions published between 2006 and 2009 in English and held by 3 WorldCat member libraries worldwide
This is the Final Technical Report / Final Phase I Summary Report for the STTR on topic #AF05T010 entitled Computational Prediction of Kinetic Rate Constants. In Phase I it has been shown that the combination of electronic structure offered by the ACES program system and the userfriendly interface of HyperChem can be combined together to provide the data required from quantum chemistry to provide thermal rate constants for molecules. The actual rate constant evaluation is accomplished in the new module, ACESRATE, using transition state theory, variational transition state theory, and RRKM. All of these methods were coded into ACESRATE in Phase I. The primary objective of the project was the design and testing of the interface that makes such calculations easy for nonexpert users
The Coupled Cluster Theory Electron Correlation Workshop "Fifty Years of the Correlation Problem" Cedar Key, Florida, 1519
June 1997 : special issue(
Book
)
1 edition published in 1998 in English and held by 3 WorldCat member libraries worldwide
1 edition published in 1998 in English and held by 3 WorldCat member libraries worldwide
New AB initio based density functional methods for molecules, polymers, and crystals by
Rodney J Bartlett(
Book
)
3 editions published in 2000 in English and held by 3 WorldCat member libraries worldwide
My efforts in the Density Functional Theory (DFT) project of Dr. Bartlett's research group have been limited to the implementation of analytical energy gradients with respect to nuclear displacement in ACES2. The most immediate benefit of this work is analytical geometry optimizations and finitedifference vibrational frequencies with analytical gradients
3 editions published in 2000 in English and held by 3 WorldCat member libraries worldwide
My efforts in the Density Functional Theory (DFT) project of Dr. Bartlett's research group have been limited to the implementation of analytical energy gradients with respect to nuclear displacement in ACES2. The most immediate benefit of this work is analytical geometry optimizations and finitedifference vibrational frequencies with analytical gradients
Metastable Molecules in Ground and Excited States: Molecular Design with Theory by
Rodney J Bartlett(
Book
)
3 editions published in 2004 in English and held by 3 WorldCat member libraries worldwide
Highlights from fiscal 04 include: Determined the optimum structure and vibrational frequencies for a polymeric nitrogen species; Explored a variety of oxygen substituted nitrogen molecules where cooreinate covalent bonds to 0 are introduced; Finalized studies of azacubanes and nitrozacubane; Did a study of the NO dimer in its ground and excited states
3 editions published in 2004 in English and held by 3 WorldCat member libraries worldwide
Highlights from fiscal 04 include: Determined the optimum structure and vibrational frequencies for a polymeric nitrogen species; Explored a variety of oxygen substituted nitrogen molecules where cooreinate covalent bonds to 0 are introduced; Finalized studies of azacubanes and nitrozacubane; Did a study of the NO dimer in its ground and excited states
Comaparison of ab intio quantum chemistry with experiment for small molecules : the state of the art. Proceedings of a symposium
held at the American Chemical Society meeting in Philadelphia, Pa., 2729 August, 1984(
Book
)
1 edition published in 1985 in Dutch and held by 3 WorldCat member libraries worldwide
1 edition published in 1985 in Dutch and held by 3 WorldCat member libraries worldwide
ManyBody Methods in Chemistry and Physics MBPT and CoupledCluster Theory by
Isaiah Shavitt(
)
1 edition published in 2009 in English and held by 3 WorldCat member libraries worldwide
1 edition published in 2009 in English and held by 3 WorldCat member libraries worldwide
Coupled Cluster and Electron Correlation Workshop (1997) "Fifty Years of the Correlation Problem" Held in Cedar Key, Florida
on June 1519, 1997(
Book
)
2 editions published in 1997 in English and held by 2 WorldCat member libraries worldwide
The Coupled Cluster Theory Electron Correlation Workshop 'Fifty Years of the Correlation Problem' was held at Cedar Key, Florida, from June 1519, 1997, to recognize the essential developments for one of the dominant topics in the quantum theory of atoms, molecules, and solids. The instantaneous Coloumbic interactions among electrons that correlate their motion (the electron correlation problem) has been the focal point of ab initio quantum chemistry and physics for many years. Only with the proper inclusion of electron correlation in approximate solutions of the Schroedinger (or DiracFock) equation is it possible to provide predictive accuracy for most properties of atoms and molecules. Such quantities include energetics (involving multiplets, dissociation pathways, and activation barriers), excited states and first and secondorder properties (like moments, field, gradients, polarizabilitles, and magnetic susceptibilities), and vibrational, electronic, EPR and NMR spectra, among others
2 editions published in 1997 in English and held by 2 WorldCat member libraries worldwide
The Coupled Cluster Theory Electron Correlation Workshop 'Fifty Years of the Correlation Problem' was held at Cedar Key, Florida, from June 1519, 1997, to recognize the essential developments for one of the dominant topics in the quantum theory of atoms, molecules, and solids. The instantaneous Coloumbic interactions among electrons that correlate their motion (the electron correlation problem) has been the focal point of ab initio quantum chemistry and physics for many years. Only with the proper inclusion of electron correlation in approximate solutions of the Schroedinger (or DiracFock) equation is it possible to provide predictive accuracy for most properties of atoms and molecules. Such quantities include energetics (involving multiplets, dissociation pathways, and activation barriers), excited states and first and secondorder properties (like moments, field, gradients, polarizabilitles, and magnetic susceptibilities), and vibrational, electronic, EPR and NMR spectra, among others
Molecular Interactions with ManyBody Perturbation Theory(
Book
)
2 editions published between 1980 and 1981 in English and held by 2 WorldCat member libraries worldwide
Very efficient computer codes to perform manybody perturbation theory (MBPT) and coupled cluster method (CCM) calculations have been written and employed for the first time in largescale ab initio calculations of potential energy surfaces. (Author)
2 editions published between 1980 and 1981 in English and held by 2 WorldCat member libraries worldwide
Very efficient computer codes to perform manybody perturbation theory (MBPT) and coupled cluster method (CCM) calculations have been written and employed for the first time in largescale ab initio calculations of potential energy surfaces. (Author)
Metastability in Molecules(
)
2 editions published between 1993 and 1994 in English and held by 2 WorldCat member libraries worldwide
Synthesis and detonation of energetic materials involves several critical oxidation processes and associated intermediates. Carbonyl oxide, and its cyclic isomeric form, dioxirane, are two key compounds in such processes. Carbonyl oxide has never been observed experimentally, though it is one of the most discussed compounds awaiting detection. We performed high level coupled cluster CCSD(T) calculations to characterize carbonyl oxide. These studies employed recently developed openshell analytical gradients methods for CCSD(T), without which structures and vibrational frequencies would be difficult to obtain. The Delta H sub f deg (298) for carbonyl oxide is found to be 30.2 kcal/ mol, while the barrier to isomerization to dioxirane is 19.2 kcal/mol. CCSD(T) vibrational frequencies of both species are presented to facilitate identification along with the 18 O isotope shifts. Shifts as high as 45 /cm permit experimental discrimination between the two forms. Carbonyl oxide is found to be far more zwitterionic than lower level theoretical studies would suggest, in line with the viewpoint of synthetic chemists
2 editions published between 1993 and 1994 in English and held by 2 WorldCat member libraries worldwide
Synthesis and detonation of energetic materials involves several critical oxidation processes and associated intermediates. Carbonyl oxide, and its cyclic isomeric form, dioxirane, are two key compounds in such processes. Carbonyl oxide has never been observed experimentally, though it is one of the most discussed compounds awaiting detection. We performed high level coupled cluster CCSD(T) calculations to characterize carbonyl oxide. These studies employed recently developed openshell analytical gradients methods for CCSD(T), without which structures and vibrational frequencies would be difficult to obtain. The Delta H sub f deg (298) for carbonyl oxide is found to be 30.2 kcal/ mol, while the barrier to isomerization to dioxirane is 19.2 kcal/mol. CCSD(T) vibrational frequencies of both species are presented to facilitate identification along with the 18 O isotope shifts. Shifts as high as 45 /cm permit experimental discrimination between the two forms. Carbonyl oxide is found to be far more zwitterionic than lower level theoretical studies would suggest, in line with the viewpoint of synthetic chemists
Coupled cluster methods for molecular calculations by
Rodjey J Bartlett(
Book
)
2 editions published in 1984 in English and held by 2 WorldCat member libraries worldwide
2 editions published in 1984 in English and held by 2 WorldCat member libraries worldwide
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Related Identities
 Shavitt, Isaiah 1925 Author
 Surján, Péter R. 1955 Editor
 Cooper, D. L. Editor
 Bogár, F. Editor
 Røeggen, I. Editor
 Klopper, W. Editor
 Sun, J. Q. Editor
 Vogtner, S.
 Pipek, J.
 Kirtman, B.
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Chemical lasers Chemistry Chemistry, Organic Cluster theory (Nuclear physics) Collisions (Nuclear physics) Crystals Electron configuration Electronic structure Fuel Manybody problem Molecular theory Molecules Nitrogen Nuclear physics Nuclear spin Perturbation (Quantum dynamics) Physical organic chemistry Polymers Potential energy surfaces Quantum chemistry Quantum theory Rocket engines Rockets (Aeronautics)Fuel Wave functions
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Alternative Names
Bartlett, R.J.
Bartlett, R. J. (Rodney J.)
Bartlett, Rodney
Rodney J. Bartlett Amerikaans scheikundige
Rodney J. Bartlett chimiste américain
Rodney J. Bartlett químic estatunidenc
Rodney J. Bartlett químico estadounidense
Rodney J. Bartlett químicu estauxunidense
Rodney J. Bartlett USamerikanischer theoretischer Chemiker
رادنی جی. بارتلت شیمیدان آمریکایی
رودني بارتليت كيميائي أمريكي
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