Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH

Henryk A. Witek, Takahito Nakijima, Kimihiko Hirao

Research output: Contribution to journalArticle

36 Scopus citations

Abstract

The relativistic and all electron multireference based perturbation calculations of the transition metal hydrides are reported. The computed spectroscopic properties and the calculated potential energy curves for silver hydride were found to be in agreement with the experimental findings. The spin orbit states of the silver atoms, do not have well defined quantum numbers, and therefore correspond to Hund's coupling case.

Original languageEnglish
Pages (from-to)8015-8025
Number of pages11
JournalJournal of Chemical Physics
Volume113
Issue number18
DOIs
StatePublished - 8 Nov 2000

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