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

研究成果: Article

16 引用 (Scopus)

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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.

元の言語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
発行部数9
DOI
出版物ステータスPublished - 2009 10 5

ASJC Scopus subject areas

  • Chemistry(all)

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