A method for calculating electric dipole transition moments using small configuration interaction spaces based on the concept of interaction frontier orbitals

Takeshi Yamazaki, Yuriko Aoki, Akira Imamura

研究成果: Contribution to journalArticle査読

1 被引用数 (Scopus)

抄録

A method for calculation of the transition moments using minimal configuration interaction (CI) spaces is proposed. Localization of molecular orbitals is implemented on the basis of interaction frontier orbitals. A small number of configuration state functions responsible for the transition, specified by the localization, are set up to generate a CI space for calculation of the transition moments aiming at eventual applications to large molecules such as peptides. This method is applied to propene, 2-methylpropenal and N-methylacetamide as model systems for a critical assessment of the reliability and efficiency.

本文言語英語
ページ(範囲)431-438
ページ数8
ジャーナルChemical Physics Letters
295
5-6
DOI
出版ステータス出版済み - 10 23 1998
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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