The (X)overtilde(2)B(1), (A)overtilde(2)B(2), (B)overtilde(2)A(1), and (C)overtilde(2)A(2) states of Cl2O+: ab initio calculations and simulations of the HeI photoelectron spectrum
Wang, D. C., Lee, E. P. F., Chau, F., Mok, D. K. W. and Dyke, J. M. (2000) The (X)overtilde(2)B(1), (A)overtilde(2)B(2), (B)overtilde(2)A(1), and (C)overtilde(2)A(2) states of Cl2O+: ab initio calculations and simulations of the HeI photoelectron spectrum. Journal of Physical Chemistry A, 104, (21), 49364942.
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Description/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 minimumenergy 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 FranckCondon 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.
Item Type:  Article  

Related URLs:  
Keywords:  photolysis, clo  
Subjects:  Q Science Q Science > QD Chemistry 

Divisions:  University Structure  Pre August 2011 > School of Chemistry 

ePrint ID:  18844  
Date : 


Date Deposited:  22 Dec 2005  
Last Modified:  31 Mar 2016 11:35  
URI:  http://eprints.soton.ac.uk/id/eprint/18844 
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