Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory

Minoru Hoshino, Yasuhiro Tsukamoto, Hiromi Nakai

研究成果: Article査読

7 被引用数 (Scopus)

抄録

This study formulates the analytic energy gradients in the Hartree-Fock calculations of the NOMO theory, which simultaneously determines nuclear and electronic wave functions without the Born-Oppenheimer approximation. The formulations correspond to the translation- and rotation-contaminated (TRC), translation-free (TF), and translation- and rotation-free (TRF) treatments. The optimizations of the orbital centers for several diatomic molecules, which have been performed by using the analytic energy gradients, have given the averaged nuclear distances [R0] reflecting the quantum effects of nuclei and the anharmonicity of the potential energy surfaces. The numerical assessments have clarified that the effects of eliminating the translational and rotational contaminations, i.e., the TRF effects are important to improve the evaluations of {R0}, especially for the molecules including hydrogen atoms.

本文言語English
ページ(範囲)2575-2585
ページ数11
ジャーナルInternational Journal of Quantum Chemistry
107
14
DOI
出版ステータスPublished - 2007 11 15

ASJC Scopus subject areas

  • 原子分子物理学および光学
  • 凝縮系物理学
  • 物理化学および理論化学

フィンガープリント

「Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル