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

doi:10.1021/jp073983w

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 publication › Journal article › Academic research › peer-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 language	English
Pages (from-to)	13193-13199
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	111
Issue number	50
DOIs	https://doi.org/10.1021/jp073983w
Publication status	Published - 20 Dec 2007

ASJC Scopus subject areas

Physical and Theoretical Chemistry

More information

10.1021/jp073983w

Cite this

@article{d1719aba8671485abff5bd7e3c1db8cd,

title = "Ab initio study of low-lying electronic states of SnCl2+",

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 {\~X}2A1state 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.",

author = "Lee, {Edmond P.F.} and Dyke, {John M.} and Chow, {Wan Ki} and Mok, {Kam Wah} and Chau, {Foo Tim}",

year = "2007",

month = dec,

day = "20",

doi = "10.1021/jp073983w",

language = "English",

volume = "111",

pages = "13193--13199",

journal = "Journal of Physical Chemistry A",

issn = "1089-5639",

publisher = "American Chemical Society",

number = "50",

}

TY - JOUR

T1 - Ab initio study of low-lying electronic states of SnCl2+

AU - Lee, Edmond P.F.

AU - Dyke, John M.

AU - Chow, Wan Ki

AU - Mok, Kam Wah

AU - Chau, Foo Tim

PY - 2007/12/20

Y1 - 2007/12/20

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=38149009534&partnerID=8YFLogxK

U2 - 10.1021/jp073983w

DO - 10.1021/jp073983w

M3 - Journal article

SN - 1089-5639

VL - 111

SP - 13193

EP - 13199

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 50

ER -

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

Abstract

ASJC Scopus subject areas

More information

Other files and links

Fingerprint

Cite this