Extension of density functional theory to nuclear orbital plus molecular orbital theory: Self-consistent field calculations with the collesalvetti electronnucleus correlation functional

Yutaka Imamura, Yasuhiro Tsukamoto, Hiroyoshi Kiryu, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

16 被引用数 (Scopus)

抄録

Non BornOppenheimer self-consistent field calculations including not only electronelectron (ee) exchange correlation but also electronnucleus (en) correlation energies have been carried out. In this study, ColleSalvetti and B3LYP functionals for the en correlation and ee exchange-correlation energies are adopted. Numerical assessments confirm that the standard enthalpies of formation are well reproduced for the G2-1 set. We also apply this method to ammoniated ammonium ion (N2H7+), one of the "vibrational bonding" systems, and discuss nuclear quantum effects such as the isotope effect.

本文言語English
ページ(範囲)1133-1139
ページ数7
ジャーナルBulletin of the Chemical Society of Japan
82
9
DOI
出版ステータスPublished - 2009 10 5

ASJC Scopus subject areas

  • 化学 (全般)

フィンガープリント

「Extension of density functional theory to nuclear orbital plus molecular orbital theory: Self-consistent field calculations with the collesalvetti electronnucleus correlation functional」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