Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/32780
Title: Ab initio study of low-lying electronic states of SnCl2 +
Authors: Lee, EPF
Dyke, JM
Chow, WK 
Mok, DKW 
Chau, FT
Issue Date: 2007
Publisher: American Chemical Society
Source: Journal of physical chemistry A, 2007, v. 111, no. 50, p. 13193-13199 How to cite?
Journal: Journal of physical chemistry A 
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 X̃2A1 state of SnCl2+ is 10.093±0.010 eV. The first photoelectron band of SnCl2 has also been simulated by employing RCCSD(T)/ aug-cc-pV5Z potential energy functions and including Duschinsky rotation and anharmonicity.
URI: http://hdl.handle.net/10397/32780
ISSN: 1089-5639
DOI: 10.1021/jp073983w
Appears in Collections:Journal/Magazine Article

Access
View full-text via PolyU eLinks SFX Query
Show full item record

SCOPUSTM   
Citations

4
Last Week
0
Last month
0
Citations as of Sep 11, 2017

WEB OF SCIENCETM
Citations

3
Last Week
0
Last month
0
Citations as of Sep 21, 2017

Page view(s)

60
Last Week
3
Last month
Checked on Sep 24, 2017

Google ScholarTM

Check

Altmetric



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.