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Two‐parameter ω‐technique for MO calculations
Author(s) -
Mathur S. C.,
Singh D. C.,
Kumar B.,
Mitra S.
Publication year - 1977
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.560110508
Subject(s) - bond length , nearest neighbour , chemistry , k nearest neighbors algorithm , statistical physics , computational chemistry , physics , molecular physics , materials science , computer science , molecule , quantum mechanics , machine learning , artificial intelligence
A two‐parameter ω‐technique for MO calculations is proposed. The parameters ω and ω′ are chosen empirically to obtain a good agreement between calculated and observed bond lengths. The method amounts to an inclusion of the effect of nearest‐neighbour electronic repulsion integrals into the conventional ω‐technique.