Download A chemist's guide to valence bond theory by Sason S. Shaik PDF

By Sason S. Shaik

This reference on present VB conception and purposes offers a pragmatic procedure that may be utilized to numerous chemical difficulties in a uniform demeanour. After explaining uncomplicated VB thought, it discusses VB functions to bonding difficulties, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, natural reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a consultant for acting VB calculations, workouts and solutions, and various solved difficulties, this can be the most appropriate reference for practitioners and upper-level scholars.

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Li, R. McWeeny, VB2000: An Ab Initio Valence Bond Program Based on Generalized Product Function Method and the Algebrant Algorithm, 2000. 140. G. A. Gallup, R. L. Vance, J. R. Collins, J. M. Norbeck, Adv. Quant. Chem. 16, 229 (1982). Practical Valence Bond Calculations. 141. G. A. Gallup, The CRUNCH Suite of Atomic and Molecular Structure Programs, 2001. edu. 142. P. C. Hiberty, J. P. Flament, E. Noizet, Chem. Phys. Lett. 189, 259 (1992). Compact and Accurate Valence Bond Functions with Different Orbitals for Different Configurations: Application to the Two-Configuration Description of F2.

A New Approach to Valence Bond Calculations: CASVB. 85. D. L. Thorsteinsson, J. Cooper, Gerratt, P. B. Karadakov, M. Raimondi, Theor. Chim Acta (Berlin) 93, 343 (1996). Modern Valence Bond Representations of CASSCF Wavefunctions. 86. H. Nakano, K. Sorakubo, K. Nakayama, K. Hirao, in Valence Bond Theory, D. L. Cooper, Ed. Elsevier, Amsterdam, The Netherlands, 2002, pp. 55–77. Complete Active Space Valence Bond (CASVB) Method and its Application in Chemical Reactions. 87. K. Hirao, H. Nakano, K. Nakayama, J.

L. , 1960). 26. R. S. Mullliken, Phys. Rev. 32, 186 (1928). The Assignment of Quantum Numbers for Electrons in Molecules. I. 27. R. S. Mullliken, Phys. Rev. 32, 761 (1928). The Assignment of Quantum Numbers for Electrons in Molecules. II. Correlation of Molecular and Atomic Electron States. 28. R. S. Mullliken, Phys. Rev. 33, 730 (1929). The Assignment of Quantum Numbers for Electrons in Molecules. III. Diatomic Hydrides. 29. R. S. Mullliken, Phys. Rev. 41, 49 (1932). Electronic Structures of Polyatomic Molecules and Valence.

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