Complete basis set extrapolation limit for electronic structure calculations: Energetic and nonenergetic properties of HeBr and HeBr2 Van Der Waals dimers

M. P. De Lara-Castells, R. V. Krems, A. A. Buchachenko, G. Delgado-Barrio, P. Villarreal

Research output: Contribution to journalArticlepeer-review

57 Citations (Scopus)

Abstract

Ab initio and complete basis set (CBS) extrapolation techniques were used to calculate the electronic states of the HeBr molecule. The transport, scattering, and spectroscopic properties of the HeBr system were characterized as well as the potential energy surfaces (PESs) and vibrational predissociation dynamics of the HeBr2(B) complex.

Original languageEnglish
Pages (from-to)10438-10449
Number of pages12
JournalJournal of Chemical Physics
Volume115
Issue number22
DOIs
Publication statusPublished - 8 Dec 2001
Externally publishedYes

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