Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/8279
Title: Ab initio calculations and spectral simulation of the Ã2A′→X̃2A″ emission of the HPCl radical
Authors: Lee, EPF
Mok, DKW 
Dyke, JM
Chau, FT
Issue Date: 2001
Source: Chemical physics letters, 2001, v. 340, no. 3-4, p. 348-355 How to cite?
Journal: Chemical Physics Letters 
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 Ã2A′→X̃2A″ 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 Ã2A′→X̃2A″ emission of the HPCl radical, but some of the previous assignments of the observed vibrational structure have been revised.
URI: http://hdl.handle.net/10397/8279
ISSN: 0009-2614
DOI: 10.1016/S0009-2614(01)00357-8
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