By Pratim Kumar Chattaraj
ISBN-10: 1420065432
ISBN-13: 9781420065435
Comprising the contributions of sixty-five eminent scientists from 13 diverse nations, this publication introduces a variety of facets of density useful concept (DFT) and their connections to chemical reactivity concept. The textual content examines bonding, interactions, reactivity, dynamics, toxicity, and aromaticity in addition to primary points of DFT. numerous chapters offer a assessment of the most important worldwide and native reactivity descriptors and their diversifications lower than assorted perturbations. whereas this quantity is designed for readers with very little past wisdom of the topic, the breadth of the e-book and the services of the authors make sure that even skilled scientists will enjoy the info in those pages.
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They are also referred to as 1ssg and 1ssu states. The ground state electron configuration of the hydrogen molecule is 1ss2g . The ground state wave function of the hydrogen molecule in Slater determinant form is as follows: 1 1ssg (1) 1"ssg (1) (3:20) c ¼ pffiffiffi 2 1ssg (2) 1"ssg (2) 1 cMO ¼ 1ssg (1)1ssg (2) pffiffiffi (a1 b2 À b1 a2 ) 2 (3:21) and this corresponds to the singlet state of H2 where the spin part of the wave function is antisymmetric with respect to electronic interchange and the space part is a symmetric combination of 1sa and 1sb.
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Abiram, N. Santhanamoorthi, P. Deepa, and G. Gayatri for their technical support and help in the preparation of the manuscript. 2009 10:53am Compositor Name: VAmoudavally 36 Chemical Reactivity Theory: A Density Functional View REFERENCES 1. Lewis, G. N. 1916. The atom and the molecule. J. Am. Chem. Soc. 38: 762. 2. Pauling, L. 1960. The Nature of the Chemical Bond, 3rd ed. Cornell University Press, Ithaca, NY. 3. Malrieu, J. , Calzad, C. , and Angeli, C. 2007. Bond electron pair: Its relevance and analysis from the quantum chemistry point of view.
Chemical reactivity theory: a density functional view by Pratim Kumar Chattaraj
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