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Read e-book online A Chemist's Guide to Valence Bond Theory PDF

By Sason S. Shaik

ISBN-10: 0470037350

ISBN-13: 9780470037355

This reference on present VB concept and purposes provides a pragmatic procedure that may be utilized to a number of chemical difficulties in a uniform demeanour. After explaining easy VB thought, it discusses VB purposes 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 appearing VB calculations, routines and solutions, and diverse solved difficulties, this is often the optimum reference for practitioners and upper-level scholars.

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J. Zhong, S. Shaik, Chem. Phys. Lett. 292, 7 (1998). VBDFT(s): A Hu¨ckelType Semi-empirical Valence Bond Method Scaled to Density Functional Energies. Application to Linear Polyenes. 81. W. Wu, D. Danovich, A. Shurki, S. Shaik, J. Phys. Chem. A 104, 8744 (2000). Using Valence Bond Theory to Understand Electronic Excited States. Applications to the Hidden Excited State (21Ag) of C2nH2n+2 (n = 2–14) Polyenes. 82. W. Wu, Y. Luo, L. Song, S. Shaik, Phys. Chem. Chem. Phys. 3, 5459 (2001). VBDFT(s): A Semiempirical Valence Bond Method: Application to Linear Polyenes Containing Oxygen and Nitrogen Heteroatoms.

J. I. Timoneda, J. T. Hynes, J. Phys. Chem. 95, 10431 (1991). Nonequilibrium Free Energy Surfaces for Hydrogen-bonded Proton Transfer Compexes in Solution. REFERENCES 23 115. S. S. Shaik, J. Am. Chem. Soc. 106, 1227 (1984). Solvent Effect on Reaction Barriers. The SN2 Reactions. 1. Application to the Identity Exchange. 116. S. S. Shaik, J. Org. Chem. 52, 1563 (1987). Nucleophilicity and Vertical Ionization Potentials in Cation–Anion Recombinations. 117. W. A. Goddard, III, T. H. , W. J. Hunt, P.

Synopsis of Theory and Test Calculations of OH Potential Energy Curve. 127. J. H. van Lenthe, G. G. Balint-Kurti, J. Chem. Phys. 78, 5699 (1983). The ValenceBond Self-Consistent Field Method (VB–SCF): Theory and Test Calculations. 128. J. Verbeek, J. H. van Lenthe, J. Mol. Struct. (THEOCHEM) 229, 115 (1991). On the Evaluation of Nonorthogonal Matrix Elements. 129. J. Verbeek, J. H. van Lenthe, Int. J. Quant. Chem. XL, 201 (1991). The Generalized Slater–Condon Rules. 130. J. H. van Lenthe, F. Dijkstra, W.

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