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Ab initio calculations on the (A)over-tilde(1)Pi and (X)over-tilde(1)Sigma(+) states of AlNC and simulation of the AlNC (A)over-tilde (1)Pi-(X)over-tilde(1)Sigma(+) emission spectra

Ab initio calculations on the (A)over-tilde(1)Pi and (X)over-tilde(1)Sigma(+) states of AlNC and simulation of the AlNC (A)over-tilde (1)Pi-(X)over-tilde(1)Sigma(+) emission spectra
Ab initio calculations on the (A)over-tilde(1)Pi and (X)over-tilde(1)Sigma(+) states of AlNC and simulation of the AlNC (A)over-tilde (1)Pi-(X)over-tilde(1)Sigma(+) emission spectra
Geometry optimization and harmonic vibrational frequencies calculations were carried out on the (A) over tilde (1)Pi and (X) over tilde states of AlNC, employing a variety of ab initio molecular orbital methods, including the SERHF, CIS, MP2, and QCISD methods, with basis sets up to the size of the cc-pVQZ basis set. In addition, single-point energy calculations at the CCSD(T) and CASSCF/MRCI levels were performed to determine the transition energy (T,) between the two electronic states. Franck-Condon calculations were carried out for the (A) over tilde (1)Pi- (X) over tilde (1)Sigma +SVL emission, with the geometry of the ground state being fixed to the available experimental geometry. The best match between the simulated and observed spectra gave the first experimentally derived geometry of the (A) over tilde (1)Pi state (Al-N = 1.785 +/- 0.005 Angstrom and N-C = 1.150 +/- 0.008 Angstrom).
ainc spectral simulation, fcf calculation, ab initio, calculation, excited state geometryfranck-condon analysis, electronic-spectra, small molecules, photoelectron, spectroscopy, lcn
1096-987X
1896-1906
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Chau, Foo-Tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f
Mok, Daniel K.W.
49a4e516-0e71-4f59-a3ec-bd607b47ef33
Lee, Edmond P.F.
f47c6d5d-2d1f-4f03-a3ff-03658812d80b
Chau, Foo-Tim
e15ec394-d11b-4cbe-91f3-cdac037d9d0e
Dyke, John M.
46393b45-6694-46f3-af20-d7369d26199f

Mok, Daniel K.W., Lee, Edmond P.F., Chau, Foo-Tim and Dyke, John M. (2001) Ab initio calculations on the (A)over-tilde(1)Pi and (X)over-tilde(1)Sigma(+) states of AlNC and simulation of the AlNC (A)over-tilde (1)Pi-(X)over-tilde(1)Sigma(+) emission spectra. Journal of Computational Chemistry, 22 (16), 1896-1906. (doi:10.1002/jcc.1140).

Record type: Article

Abstract

Geometry optimization and harmonic vibrational frequencies calculations were carried out on the (A) over tilde (1)Pi and (X) over tilde states of AlNC, employing a variety of ab initio molecular orbital methods, including the SERHF, CIS, MP2, and QCISD methods, with basis sets up to the size of the cc-pVQZ basis set. In addition, single-point energy calculations at the CCSD(T) and CASSCF/MRCI levels were performed to determine the transition energy (T,) between the two electronic states. Franck-Condon calculations were carried out for the (A) over tilde (1)Pi- (X) over tilde (1)Sigma +SVL emission, with the geometry of the ground state being fixed to the available experimental geometry. The best match between the simulated and observed spectra gave the first experimentally derived geometry of the (A) over tilde (1)Pi state (Al-N = 1.785 +/- 0.005 Angstrom and N-C = 1.150 +/- 0.008 Angstrom).

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More information

Published date: 1 December 2001
Keywords: ainc spectral simulation, fcf calculation, ab initio, calculation, excited state geometryfranck-condon analysis, electronic-spectra, small molecules, photoelectron, spectroscopy, lcn

Identifiers

Local EPrints ID: 19575
URI: http://eprints.soton.ac.uk/id/eprint/19575
ISSN: 1096-987X
PURE UUID: a0124887-ad42-4578-8697-7d6ab9ebd326
ORCID for John M. Dyke: ORCID iD orcid.org/0000-0002-9808-303X

Catalogue record

Date deposited: 15 Feb 2006
Last modified: 20 Jul 2019 01:27

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