Relativistic effect on enthalpy of formation for transition-metal complexes

Yuya Nakajima, Junji Seino, Hiromi Nakai

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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.

Original languageEnglish
Pages (from-to)24-29
Number of pages6
JournalChemical Physics Letters
Publication statusPublished - 2017 Apr 1


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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