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Ab initio calculations and spectral simulation of the A?²A´ ? X? A? emission of the HPCl radical

Ab initio calculations and spectral simulation of the A?²A´ ? X? A? emission of the HPCl radical
Ab initio calculations and spectral simulation of the A?²A´ ? X? A? emission of the HPCl radical
Geometry optimization and harmonic vibrational frequency calculations were carried out at the B3LYP, MP2 and QCISD levels on some low-lying electronic states of HPCl. Relative energies were calculated up to RCCSD(T)/cc-pV5Z(no h)//RCCSD(T)/cc-pVQZ(no g) level. Franck-Condon factors (FCFs) were computed to simulate the recently, first observed A?²A´ ? X? A? emission of the HPCl radical [Whitehead et al., Chem. Phys. Lett. 331 (2000) 483]. Ab initio results and spectral simulations from the present study confirm the assignment of the observed spectrum to the A?²A´ ? X? A? emission of the HPCl radical, but some of the previous assignments of the observed vibrational structure have been revised.
electronic-spectra, small molecules, photoelectron
0009-2614
348-355
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Chau, Foo-Tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Chau, Foo-Tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e

Lee, Edmond P.F., Mok, Daniel K.W., Dyke, John M. and Chau, Foo-Tim (2001) Ab initio calculations and spectral simulation of the A?²A´ ? X? A? emission of the HPCl radical. Chemical Physics Letters, 340 (3-4), 348-355. (doi:10.1016/S0009-2614(01)00357-8).

Record type: Article

Abstract

Geometry optimization and harmonic vibrational frequency calculations were carried out at the B3LYP, MP2 and QCISD levels on some low-lying electronic states of HPCl. Relative energies were calculated up to RCCSD(T)/cc-pV5Z(no h)//RCCSD(T)/cc-pVQZ(no g) level. Franck-Condon factors (FCFs) were computed to simulate the recently, first observed A?²A´ ? X? A? emission of the HPCl radical [Whitehead et al., Chem. Phys. Lett. 331 (2000) 483]. Ab initio results and spectral simulations from the present study confirm the assignment of the observed spectrum to the A?²A´ ? X? A? emission of the HPCl radical, but some of the previous assignments of the observed vibrational structure have been revised.

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More information

Published date: 1 June 2001
Keywords: electronic-spectra, small molecules, photoelectron

Identifiers

Local EPrints ID: 19542
URI: http://eprints.soton.ac.uk/id/eprint/19542
ISSN: 0009-2614
PURE UUID: 7d471384-0a39-406b-88dc-ede25f7c967c
ORCID for John M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

Catalogue record

Date deposited: 15 Feb 2006
Last modified: 05 Nov 2019 02:08

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