000			02122nam a22004937a 4500
003			MN-UlNUM
005			20220708110221.0
008			220707b2006 nyu||||| |||| 00| 0 eng d
020			_a0-470-09182-7
040			_afirst lib
082			_a540
084			_2Surah bichig _a24.53 _bC 87 _q2
100			_aCramer C.J
240			_a24.53 C 87
245			_aEssentials of computational chemistry _bTheories and models
260			_aHoboken, NJ _bWiley _c2006
300			_a596
500			_aГФ 20463
505			_aEssentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
546			_aEnglish
653			_achemistry
653			_adynamic chemistry
653			_aanalytical chemistry
740			_a 1. What are Theory, Computation, and Modeling?
740			_a2. Molecular Mechanics
740			_a3. Simulations of Molecular Ensembles
740			_a4. Foundations of Molecular Orbital Theory
740			_a5. Semiempirical Implementations of Molecular Orbital Theory
740			_a 6. Ab Initio Implementations of Hartree-Fock Molecular Orbital
740			_a7. Including Electron Correlation in Molecular Orbital Theory
740			_a8. Density Functional Theory
740			_a9. Charge Distribution and Spectroscopic Properties
740			_a10. Thermodynamic Properties
740			_a11. Implicit Models for Condensed Phases
740			_a12. Explicit Models for Condensed Phases
740			_a13. Hybrid Quantal/Classical Models
740			_a14. Excited Electronic States
740			_a 15. Adiabatic Reaction Dynamics
740			_a Appendix A Acronym Glossary
740			_aAppendix B Symmetry and Group Theory
740			_aAppendix C Spin Algebra.
740			_aAppendix D Orbital Localization
942			_cBK
999			_c126776 _d126776