The (X)over-tilde(2)B(1), (A)over-tilde(2)B(2), (B)over-tilde(2)A(1), and (C)over-tilde(2)A(2) states of Cl2O+: ab initio calculations and simulations of the HeI photoelectron spectrum

The (X)over-tilde(2)B(1), (A)over-tilde(2)B(2), (B)over-tilde(2)A(1), and (C)over-tilde(2)A(2) states of Cl2O+: ab initio calculations and simulations of the HeI photoelectron spectrum

CASSCF and QCISD calculations were carried out on the (X) over tilde A(i) stale of Cl2O and the (X) over tilde(2)B(1), (A) over tilde(2)B(2), (B) over tilde(2)A(1), and (C) over tilde A(2) states of Cl2O+ in order to obtain their minimum-energy geometries and harmonic vibrational frequencies. Cl2O+ <-- Cl2O (X) over tilde(1)A(i) vertical and adiabatic ionization energies were also computed at the RCCSD(T)//QCISD level. Spectral simulatians based on thr ab initio results were performed for the first four bnnds of the He I photoelectron spectra of Cl2O, Iterative Franck-Condon analyses were also carried out. Comparison between the simulated and the observed spectra gave, for the first time, experimentally derived geometries, for the (X) over tilde(2)B(1), and (A) over tilde(2)B(2), and (C) over tilde(2)A(2) cationic states. The adiabatic ionization energy position and the vibrational assignments of the Cl2O+ (A) over tilde(2)B(2) <-- Cl2O (X) over tilde(1)A(i) band were revised, based on spectral simulations. which included "hot" bands.

photolysis, clo

4936-4942

Wang, D. C.

29801841-f036-4a8e-ba68-29b92a64db46

Lee, E. P. F.

444375ff-0e52-40cc-a95a-dcaec2415236

Chau, F.

c20a73bc-7ff9-4b06-88fa-d1f8ff620fdd

Mok, D. K. W.

20a1d918-4bdb-49c3-844c-94404f99239b

Dyke, J. M.

42960400-b7de-4c53-810c-76a758fc3ac5

1 June 2000

Wang, D. C.

29801841-f036-4a8e-ba68-29b92a64db46

Lee, E. P. F.

444375ff-0e52-40cc-a95a-dcaec2415236

Chau, F.

c20a73bc-7ff9-4b06-88fa-d1f8ff620fdd

Mok, D. K. W.

20a1d918-4bdb-49c3-844c-94404f99239b

Dyke, J. M.

42960400-b7de-4c53-810c-76a758fc3ac5

Wang, D. C., Lee, E. P. F., Chau, F., Mok, D. K. W. and Dyke, J. M.
(2000)
The (X)over-tilde(2)B(1), (A)over-tilde(2)B(2), (B)over-tilde(2)A(1), and (C)over-tilde(2)A(2) states of Cl2O+: ab initio calculations and simulations of the HeI photoelectron spectrum.
*Journal of Physical Chemistry A*, 104 (21), .

## Abstract

CASSCF and QCISD calculations were carried out on the (X) over tilde A(i) stale of Cl2O and the (X) over tilde(2)B(1), (A) over tilde(2)B(2), (B) over tilde(2)A(1), and (C) over tilde A(2) states of Cl2O+ in order to obtain their minimum-energy geometries and harmonic vibrational frequencies. Cl2O+ <-- Cl2O (X) over tilde(1)A(i) vertical and adiabatic ionization energies were also computed at the RCCSD(T)//QCISD level. Spectral simulatians based on thr ab initio results were performed for the first four bnnds of the He I photoelectron spectra of Cl2O, Iterative Franck-Condon analyses were also carried out. Comparison between the simulated and the observed spectra gave, for the first time, experimentally derived geometries, for the (X) over tilde(2)B(1), and (A) over tilde(2)B(2), and (C) over tilde(2)A(2) cationic states. The adiabatic ionization energy position and the vibrational assignments of the Cl2O+ (A) over tilde(2)B(2) <-- Cl2O (X) over tilde(1)A(i) band were revised, based on spectral simulations. which included "hot" bands.

Full text not available from this repository.

## More information

Published date: 1 June 2000

Keywords:
photolysis, clo

## Identifiers

Local EPrints ID: 18844

URI: http://eprints.soton.ac.uk/id/eprint/18844

ISSN: 1089-5639

PURE UUID: d6469871-5317-42cd-88b0-3ffacfdbcc7d

## Catalogue record

Date deposited: 22 Dec 2005

Last modified: 15 Jul 2019 19:28

## Export record

## Contributors

Author:
D. C. Wang

Author:
E. P. F. Lee

Author:
F. Chau

Author:
D. K. W. Mok

Author:
J. M. Dyke

## 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