Molecular geometries by the Extended Hueckel Molecular Orbital (EHMO) method
作者： Gion Calzaferri , Lars Forss , Ivo Kamber
DOI: 10.1021/J100351A013
关键词: Ionization energy 、 Extended Hückel method 、 Computational chemistry 、 Diatomic molecule 、 Small molecule 、 Molecular geometry 、 Chemistry 、 Molecular orbital 、 Molecular physics 、 Triatomic molecule
摘要: Bond length calculationswith the extended Hiickel molecular orbital (EHMO) approximation can be improved by adding a two-body repulsive energy term and a distance-dependent …
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