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An approximate theory of large molecules and molecular complexes

โœ Scribed by G P Das; K Basu-Ghose


Book ID
112925253
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
1987
Tongue
English
Weight
399 KB
Volume
99
Category
Article
ISSN
0253-4134

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๐Ÿ“œ SIMILAR VOLUMES


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An approximate ab initio method for treating molecular systems is presented. Important simplifications both in the nature of the wavefktctiott as well as the multicenter integrals makes the approach comparable in cost to some of the semi-empirical schemes. At the same time the method can lead to a m

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## Abstract The slow computational speed of the generalized valence bond perfect pairing method (GVBโ€PP) has been an impediment to its routine use. We have addressed this problem by employing a diatomics in molecules Hamiltonian derived from a second quantization perturbation approach. This results