Relativistic effect on enthalpy of formation for transition-metal complexes

Yuya Nakajima, Junji Seino, Hiromi Nakai*

*この研究の対応する著者

研究成果: Article査読

2 被引用数 (Scopus)

抄録

This Letter examines the enthalpy of formation for 12 transition metal diatomic molecules and 23 transition metal complexes from the viewpoint of effect of the relativistic effect by using the infinite-order Douglas–Kroll–Hess method with the local unitary transformation and three types of pseudopotentials for several levels of theory. The spin-orbit effect contribution to the enthalpy of formation is more than 10 kcal/mol for third transition metal complexes. Frozen orbital approximation at the outermost orbitals in pseudopotential methods shows a contribution to the enthalpy of formation that is more than two times larger than those of inner core orbitals.

本文言語English
ページ(範囲)24-29
ページ数6
ジャーナルChemical Physics Letters
673
DOI
出版ステータスPublished - 2017

ASJC Scopus subject areas

  • 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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