On the ground-state spectroscopic constants of Tl2

Young Kyu Han, Kimihiko Hirao

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

In this study, an attempt was made to obtain reliable spectroscopic constants of Tl2 at the KRCI level of theory using extended CI active spaces and one-particle basis sets. For the calculations, the selections of the reference and active space were classified according to the definition of the restricted active subspace (RAS). Active spinors were divided into three groups: RAS1; RAS2; and RAS3. Finally, the resulting data was analyzed.

Original languageEnglish
Pages (from-to)9353-9355
Number of pages3
JournalJournal of Chemical Physics
Volume112
Issue number21
DOIs
StatePublished - 2000

Fingerprint

Dive into the research topics of 'On the ground-state spectroscopic constants of Tl2'. Together they form a unique fingerprint.

Cite this