Ab Initio Calculations: Methods and Applications in Chemistry by Petr Carsky (En

Description: Ab Initio Calculations by Petr Carsky, Miroslav Urban Until recently quantum chemical ab initio calculations were reÂ 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 â¢â¢â¢ N and we have found in the literaÂ ture "approximately eighty calculations, three-fourths of which are for diatomic molecules â¢â¢â¢ 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 manyÂ -center two-electron integrals is very much less than for the diatomÂ 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 hardÂ 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 develÂ 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 availabi FORMAT Paperback LANGUAGE English CONDITION Brand New Publisher 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. Notes Springer Book Archives Table of Contents 1. Introduction.- 2. Basis Set.- 2.A. Fundamental Concepts and General Description.- 2.B. Slater-Type Orbitals.- 2.C. Gaussian-Type Functions.- 2.D. Contracted Gaussian Basis Sets.- 2.E. Gaussian Expansion of Slater-Type Orbitals.- 2.F. Polarization Functions.- 2.G. Off-Centered Gaussian Functions.- 2.H. Comparison of Slater-Type and Contracted Gaussian Basis Sets.- 2.I. Remarks on the Selection of the Basis Set.- 3. SCF Calculations.- 3.A. Integrals over Slater-Type Orbitals.- 3.B. Integrals over Gaussian-Type Functions.- 3.C. Computer Time Saving in Evaluation of Integrals.- 3.D. Computer Time Saving in the SCF Procedure.- 4. Correlation Energy.- 4.A. Definition and Origin of the Correlation Energy.- 4.B. Conservation of the Correlation Energy.- 4.C. Empirical Calculations.- 4.D. Configuration Interaction.- 4.E. Independent Electron Pair Approximation.- 4.F. Cluster Expansion of the Wave Function.- 4.G. Many-Electron Theory of Sinanoglu.- 4.H. Coupled-Pair Many-Electron Theory.- 4.I. Coupled-Electron Pair Approximation.- 4.J. Perturbation Calculations.- 4.K. Numerical Treatment of Perturbation Expressions.- 4.L. Basis Set Dependence.- 4.M. Size Consistency.- 5. Applications.- 5.A. Molecular Geometries.- 5.B. Force Constants.- 5.C. Barriers to Internal Rotation and Inversion.- 5.D. Potential Curves.- 5.E. Thermochemistry.- 5.F. Chemical Reactivity.- 5.G. Ionization Potentials.- 5.H. Intermolecular Interactions.- 5.I. Solvation.- 5.J. Presence and Future.- Appendix A: Atomic Units.- Appendix B: Most Common Computer Programs.- References. Promotional Springer Book Archives Long Description Until recently quantum chemical ab initio calculations were re Details ISBN3540100059 Author Miroslav Urban Short Title AB INITIO CALCULATIONS Series Lecture Notes in Chemistry Language English ISBN-10 3540100059 ISBN-13 9783540100058 Media Book Format Paperback Series Number 16 Year 1980 Publication Date 1980-06-01 Imprint Springer-Verlag Berlin and Heidelberg GmbH & Co. K Place of Publication Berlin Country of Publication Germany Subtitle Methods and Applications in Chemistry DEWEY 541.28 Pages 247 Illustrations VI, 247 p. With online files/update. DOI 10.1007/978-3-642-93140-6 Publisher Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Audience Professional & Vocational We've got this At The Nile, if you're looking for it, we've got it. With fast shipping, low prices, friendly service and well over a million items - you're bound to find what you want, at a price you'll love! TheNile_Item_ID:96321455;

Price: 115.04 AUD

Location: Melbourne

End Time: 2025-01-21T18:08:32.000Z

Shipping Cost: 9.49 AUD