Counterintuitive orbital mixing
作者： Myung‐Hwan Whangbo , Roald Hoffmann
DOI: 10.1063/1.435677
关键词: Non-bonding orbital 、 Slater-type orbital 、 Molecular orbital theory 、 Antibonding molecular orbital 、 Molecular orbital 、 Delta bond 、 Orbital overlap 、 Natural bond orbital 、 Chemistry 、 Classical mechanics 、 Quantum mechanics 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: In both extended Huckel and ab initio SCF molecular orbital calculations instances of anomalous interaction are occasionally observed. The lower energy combination two interacting orbitals is found to be the out‐of‐phase, antibonding one. Such cases have been called counterintuitive mixing. We present an argument based on perturbation methodology demonstrating that mixing effect not artifact but a natural consequence between differ greatly in overlap significantly.
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