Kluwer Academic Publishers, 2002. - 422 p.
Progress in Theoretical Chemistry and Physics is made at different rates in these various research fields. The aim of this book series is to provide timely and in-depth coverage of selected topics and broad-ranging yet detailed analysis of contemporary theories and their applications. The series will be of primary interest to those whose research is directly conceed with the development and application of theoretical approaches in the chemical sciences. It will provide up-to-date reports on theoretical methods for the chemist, thermodynamician or spectroscopist, the atomic, molecular or
cluster physicist, and the biochemist or molecular biologist who wish to employ techniques developed in theoretical, mathematical or computational chemistry in their research programmes. It is also intended to provide the graduate student with a readily accessible documentation on various branches of theoretical chemistry, physical chemistry and chemical physics.
Contents
Preface
Part I. Density Matrices and Density Functionals
Three-body correlation effects in third-order reduced density matrices
C. Valdemoro, L.M. Tel and E. P?rez-Romero
Part II. Electron Correlation Effects
Many-particle Sturmians applied to molecules
J. Avery and S. Sauer
Treatment of electron correlation in localized representation
C. Kozmutza, E. Kapuy and L. Udvardi
Comparing (SC)2-CAS-SDCI and exteally corrected CCSD methods
G. Peris, J.-P. Malrieu and J. Planelles
The size-consistent self-consistent SDCI method for excited states and ionization potentials
J. Pitarch-Ruiz, J. S?nchez-Mar?n, I. Nebot-Gil, N. Ben Amor and D. Maynau
Ab initio summation over states/SCI for static and dynamic first hyperpolarizabilities of small molecules
M. Spassova, V.Monev, I. Kanev, B. Champagne, D.H. Mosley and J.-M. Andr?
Correlation energies for diatomic molecules: a re-evaluation of the empirical estimates for the N2, CO, BF and NO+ systems
H.M. Quiney, D. Moncrieff and S. Wilson
Influence of electron correlation on the electronic structure of Superconducting Y-ceramics
I.G. Kaplan, J. He?ndez-C?bos and J. Soullard
Part III. Relativistic Formulations
Energies and other properties of heavy atoms and molecules
U. Kaldor and E. Eliav
Variational principle in the Dirac theory: theorems, examples and counterexamples
J. Karwowski, G. Pestka and M. Stanke
Perspectives in relativistic Thomas-Fermi calculations for atomic systems
I. Porras and A. Moya
Expectation values for ground-state atoms from a modified Thomas-Fermi-Dirac approach
A. Moya and I. Porras
Correlated effective single-particle theory: relativistic optimized-potential method
E. Engel and A. Facco-Bonetti
Ab-initio ZORA calculations
S. Faas, JG. Snijders and J.H. van Lenthe
Relativistic oscillator strengths for excited-state transitions in halogen atoms. Regularities
C. Lav?n, A.M. Velasco and I. Mart?n
Extension of the relativistic quantum defect orbital method to the treatment of many-valence electron atoms. Atomic transitions in Ar II
I. Mart?n, A.M. Velasco and C. Lav?n
Part IV. Valence Theory
Hyperspherical harmonics as atomic and molecular orbitals in momentum space
V. Aquilanti, S. Cavalli, C. Coletti, D. Di Domenico and G. Grossi
An overview of the CASVB approach to mode valence bond calculations
T. Thorsteinsson and D.L. Cooper
Mode valence-bond description of the mechanisms of six-electron pericyclic reactions
P.B. Karadakov, D.L. Cooper, T. Thorsteinsson and J. Gerratt
A topological study of electron transfer and three-electron bond
X. Krokidis and A. Sevin
BSSE-free MCSCF method for strong hydrogen bonds: investigation of H2O-HCl and NH3-HCl complexes
A. Famulari, M. Sironi and M. Raimondi
Part V. Nuclear Motion
Non-adiabatic molecular Hamiltonian. Canonical transformation coupling electronic and vibrational motions
I. Hubac, P. Babinec, M. Pol?sek, J. Urban, P. Mach, J. M?sik and J. Leszczyn'ski
The effect of pseudopotential on the torsional energy levels of hydrogen peroxide and deuterium peroxide
M.L. Senent and Y.G. Smeyers
Contents of Volume 2
Combined Index to Volumes 1 and 2
Progress in Theoretical Chemistry and Physics is made at different rates in these various research fields. The aim of this book series is to provide timely and in-depth coverage of selected topics and broad-ranging yet detailed analysis of contemporary theories and their applications. The series will be of primary interest to those whose research is directly conceed with the development and application of theoretical approaches in the chemical sciences. It will provide up-to-date reports on theoretical methods for the chemist, thermodynamician or spectroscopist, the atomic, molecular or
cluster physicist, and the biochemist or molecular biologist who wish to employ techniques developed in theoretical, mathematical or computational chemistry in their research programmes. It is also intended to provide the graduate student with a readily accessible documentation on various branches of theoretical chemistry, physical chemistry and chemical physics.
Contents
Preface
Part I. Density Matrices and Density Functionals
Three-body correlation effects in third-order reduced density matrices
C. Valdemoro, L.M. Tel and E. P?rez-Romero
Part II. Electron Correlation Effects
Many-particle Sturmians applied to molecules
J. Avery and S. Sauer
Treatment of electron correlation in localized representation
C. Kozmutza, E. Kapuy and L. Udvardi
Comparing (SC)2-CAS-SDCI and exteally corrected CCSD methods
G. Peris, J.-P. Malrieu and J. Planelles
The size-consistent self-consistent SDCI method for excited states and ionization potentials
J. Pitarch-Ruiz, J. S?nchez-Mar?n, I. Nebot-Gil, N. Ben Amor and D. Maynau
Ab initio summation over states/SCI for static and dynamic first hyperpolarizabilities of small molecules
M. Spassova, V.Monev, I. Kanev, B. Champagne, D.H. Mosley and J.-M. Andr?
Correlation energies for diatomic molecules: a re-evaluation of the empirical estimates for the N2, CO, BF and NO+ systems
H.M. Quiney, D. Moncrieff and S. Wilson
Influence of electron correlation on the electronic structure of Superconducting Y-ceramics
I.G. Kaplan, J. He?ndez-C?bos and J. Soullard
Part III. Relativistic Formulations
Energies and other properties of heavy atoms and molecules
U. Kaldor and E. Eliav
Variational principle in the Dirac theory: theorems, examples and counterexamples
J. Karwowski, G. Pestka and M. Stanke
Perspectives in relativistic Thomas-Fermi calculations for atomic systems
I. Porras and A. Moya
Expectation values for ground-state atoms from a modified Thomas-Fermi-Dirac approach
A. Moya and I. Porras
Correlated effective single-particle theory: relativistic optimized-potential method
E. Engel and A. Facco-Bonetti
Ab-initio ZORA calculations
S. Faas, JG. Snijders and J.H. van Lenthe
Relativistic oscillator strengths for excited-state transitions in halogen atoms. Regularities
C. Lav?n, A.M. Velasco and I. Mart?n
Extension of the relativistic quantum defect orbital method to the treatment of many-valence electron atoms. Atomic transitions in Ar II
I. Mart?n, A.M. Velasco and C. Lav?n
Part IV. Valence Theory
Hyperspherical harmonics as atomic and molecular orbitals in momentum space
V. Aquilanti, S. Cavalli, C. Coletti, D. Di Domenico and G. Grossi
An overview of the CASVB approach to mode valence bond calculations
T. Thorsteinsson and D.L. Cooper
Mode valence-bond description of the mechanisms of six-electron pericyclic reactions
P.B. Karadakov, D.L. Cooper, T. Thorsteinsson and J. Gerratt
A topological study of electron transfer and three-electron bond
X. Krokidis and A. Sevin
BSSE-free MCSCF method for strong hydrogen bonds: investigation of H2O-HCl and NH3-HCl complexes
A. Famulari, M. Sironi and M. Raimondi
Part V. Nuclear Motion
Non-adiabatic molecular Hamiltonian. Canonical transformation coupling electronic and vibrational motions
I. Hubac, P. Babinec, M. Pol?sek, J. Urban, P. Mach, J. M?sik and J. Leszczyn'ski
The effect of pseudopotential on the torsional energy levels of hydrogen peroxide and deuterium peroxide
M.L. Senent and Y.G. Smeyers
Contents of Volume 2
Combined Index to Volumes 1 and 2