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

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

1 December 2001

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), .
(doi:10.1002/jcc.1140).

## 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).

Full text not available from this repository.

## 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

## Catalogue record

Date deposited: 15 Feb 2006

Last modified: 20 Jul 2019 01:27

## Export record

## Altmetrics

## Contributors

Author:
Daniel K.W. Mok

Author:
Edmond P.F. Lee

Author:
Foo-Tim Chau

## University divisions

## Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics