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Orbital binding effect in molecular orbital theory
Author(s) -
Wang XiangYang
Publication year - 1994
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.560500305
Subject(s) - diatomic molecule , polyatomic ion , virial theorem , non bonding orbital , molecular orbital , molecular orbital diagram , molecular orbital theory , molecule , chemistry , computational chemistry , physics , atomic physics , quantum mechanics , galaxy
Based on the virial theorem and the virial function, a description of the orbital binding effect and the definition of orbital bond order are developed within the framework of molecular orbital theory for both diatomic and polyatomic molecules. Orbital binding effect calculations for N 2 , CH 4 , C 2 H 4 , C 2 H 2 , and C 4 H 4 molecules show that the definition is reasonable. © 1994 John Wiley & Sons, Inc.