Author: Thomas FurlaniPublisher:
ISBN:
Category : Coupling constants
Languages : en
Pages : 294
Book Description
AB Initio Calculation of Spin - Orbit Coupling Constants in Polyatomic Molecules
Author: Thomas FurlaniPublisher:
ISBN:
Category : Coupling constants
Languages : en
Pages : 294
Book Description
Spin-orbit Coupling in Molecules
Author: William Graham RichardsPublisher: Oxford University Press, USA
ISBN:
Category : Molecular orbitals
Languages : en
Pages : 126
Book Description
Polyatomic Molecules
Author: Robert S. MullikenPublisher: Elsevier
ISBN: 0323149944
Category : Science
Languages : en
Pages : 448
Book Description
Polyatomic Molecules: Results of Ab Initio Calculations describes the symmetry of polyatomic molecules in ground states. This book contains 12 chapters that also cover the excited and ionized states of these molecules. The opening chapter describes the nature of the various ab initio computational methods. The subsequent four chapters deal with the three-atom systems, differing with respect to the number of hydrogen atoms in the molecules. These chapters also discuss the reaction surfaces of these systems. These topics are followed by discussions on the molecules whose ground states belong to relatively high, little or no symmetry groups. The concluding chapters explore the inorganic and relatively large organic molecules. These chapters also examine the ab initio calculations of molecular compounds and complexes, as well as hydrogen bonding and ion hydration. This text will be of great value to organic and inorganic chemists and physicists.
Theoretical Chemistry
Author: R N DixonPublisher: Royal Society of Chemistry
ISBN: 1847557120
Category : Science
Languages : en
Pages : 171
Book Description
Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Ab Initio Studies Including Spin-orbit Coupling and Other Relativistic Effects in Atoms, Molecules and Clusters
Author: Richard B. RossAb Initio Determination of Molecular Properties,
Author: Alan HinchliffePublisher: CRC Press
ISBN:
Category : Art
Languages : en
Pages : 184
Book Description
Computational quantum chemistry was born in the mid 1960s, and had by the early 1980s achieved considerable status as a structural tool within chemistry. The field has now developed to the point where it has its own journals. However, a major change is taking place in that most consumers of computational quantum chemistry are now experimentalists, who want answers to questions of the type "What if.....?" This change has come about because of the dramatic fall in computer hardware costs, the ready availability of large molecular structure packages and the international collaboration between quantum chemists on a scale rarely witnessed in science. This book aims to show what can be done by computational chemistry, and what kind of reliance might be placed on the predictions. The vast majority of investigations are made at the 'ab initio self consistent field' level, and the results of such calculations occupy a prominent role in this book. However, the user has to be aware of the limitations of this model, and the effects upon electron correlation, etc are discussed. Anyone who is contemplating making use of the techniques of computational quantum chemistry to rationalise or predict chemical behaviour will find this unique book of tremendous use.
Ab Initio Calculations
Author: Petr CarskyPublisher: Springer Science & Business Media
ISBN: 3642931405
Category : Science
Languages : en
Pages : 256
Book Description
Until recently quantum chemical ab initio calculations were re stricted to atoms and very small molecules. As late as in 1960 Allen l and Karo stated : "Almost all of our ab initio experience derives from diatomic LCAO calculations ••• N and we have found in the litera ture "approximately eighty calculations, three-fourths of which are for diatomic molecules ••• There are approximately twenty ab initio calculations for molecules with more than two atoms, but there is a decided dividing line between the existing diatomic and polyatomic wave functions. Confidence in the satisfactory evaluation of the many -center two-electron integrals is very much less than for the diatom ic case". Among the noted twenty calculations, SiH was the largest 4 molecule treated. In most cases a minimal basis set was used and the many-center two-electron integrals were calculated in an approximate way. Under these circumstances the ab initio calculations could hard ly provide useful chemical information. It is therefore no wonder that the dominating role in the field of chemical applications was played by semiempirical and empirical methods. The situation changed essentially in the next decade. The problem of many-center integrals was solved, efficient and sophisticated computer programs were devel oped, basis sets suitable for a given type of problem were suggested, and, meanwhile, a considerable amount of results has been accumulated which serve as a valuable comparative material. The progress was of course inseparable from the development and availability of computers.
Theoretical Chemistry
Author: Publisher: Royal Society of Chemistry
ISBN:
Category : Reference
Languages : en
Pages : 180
Book Description
Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 90 years The Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Ab Initio Molecular Orbital Calculations for Chemists
Author: William Graham RichardsPublisher: Oxford University Press, USA
ISBN:
Category : Language Arts & Disciplines
Languages : en
Pages : 134
Book Description
The Spectra and Dynamics of Diatomic Molecules
Author: Helene Lefebvre-BrionPublisher: Academic Press
ISBN: 0124414559
Category : Science
Languages : en
Pages : 797
Book Description
And concluding with some examples of polyatomic molecule dynamics. P Students will discover that there is a fascinating world of cause-and-effect localized dynamics concealed beyond the reduction of spectra to archival molecular constants and the exact ab initio computation of molecular properties.-