Ab initio study of low-lying electronic states of SnCl2+

Edmond P.F. Lee, John M. Dyke, Wan Ki Chow, Kam Wah Mok, Foo Tim Chau

Research output: Journal article publicationJournal articleAcademic researchpeer-review

4 Citations (Scopus)

Abstract

Complete active space self-consistent field (CASSCF), multireference configuration interaction (MRCI), and restricted-spin coupled-cluster singles-doubles with perturbative triples [RCCSD(T)] calculations have been carried out on low-lying doublet and quartet states of SnCl2+, employing basis sets of up to aug-cc-pV5Z quality. Effects of core correlation and off-diagonal spin-orbit interaction on computed vertical ionization energies were investigated. The best theoretical estimate of the adiabatic ionization energy (including zeropoint vibrational energy correction) to the X̃2A1state of SnCl2+is 10.093±0.010 eV. The first photoelectron band of SnCl2has also been simulated by employing RCCSD(T)/ aug-cc-pV5Z potential energy functions and including Duschinsky rotation and anharmonicity.
Original languageEnglish
Pages (from-to)13193-13199
Number of pages7
JournalJournal of Physical Chemistry A
Volume111
Issue number50
DOIs
Publication statusPublished - 20 Dec 2007

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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