Single-Excitation Configuration Interaction Calculations of Hyperfine Coupling Constants of Small π and σ Radicals
作者： Tatsuya Nakano , Kenji Morihashi , Osamu Kikuchi
DOI: 10.1246/BCSJ.65.603
关键词:
摘要: Ab initio ROHF SCI calculations with Chipman’s [5s2p/3†s] and [5s2p1d/3†s1p] basis sets, in which all singly-excited configurations are included, give hyperfine coupling constants of α-protons satisfactory agreement the experiment values.
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