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The fragments‐in‐molecules method. II. Fim method for σ‐bonded systems
Author(s) -
Klessinger Martin
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230223
Subject(s) - cndo/2 , molecule , chemistry , fragment (logic) , atomic orbital , wave function , computational chemistry , molecular orbital , function (biology) , localized molecular orbitals , molecular physics , atomic physics , physics , quantum mechanics , linear combination of atomic orbitals , electron , mathematics , organic chemistry , algorithm , evolutionary biology , biology
A semiempirical SCF MO method has been developed in which the wave function of a composite molecule is written as a linear combination of localized fragment orbitals and which is formulated such that strictly transferable empirical data for the fragments may be introduced into the calculation. Results of FIM calculations in the CNDO /2 approximation for a number of R X molecules with R = alkyl and X = F, OH, NH 2 , and CH 3 are presented and used to illustrate the possibilities and limitations of the method.