Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/55682
Title: Franck-Condon simulation of the photoelectron spectrum of AsCl2 and the photodetachment spectrum of AsCl - 2 - employing UCCSD(T)-F12a potential energy functions : IE and EA of AsCl2
Authors: Mok, DKW 
Lee, EPF
Chau, FT
Dyke, JM
Keywords: ab initio calculations
AIE and EA values of Pnictogen dichlorides
Franck-Condon factors
IE and EA of AsCl2
photodetachment of AsCl -2 -
photoelectron spectrum of AsCl2
Issue Date: 2011
Publisher: John Wiley & Sons
Source: Journal of computational chemistry, 2011, v. 32 , no. 8, p. 1648-1660 How to cite?
Journal: Journal of computational chemistry 
Abstract: The currently most reliable theoretical estimates of the adiabatic ionization energies (AIE0) from the X̄2B1 state of AsCl2 to the X̄1A1 and Ā£3B1 states of AsCl+ 2, and the electron affinity (EA0) of AsCl2, including δZPE corrections, are calculated as 8.687(11), 11.320(23), and 1.845(12) eV, respectively (estimated uncertainties based on basis-set effects at the RCCSD(T) level). State-of-the-art ab initio calculations, which include RCCSD(T), CASSCF/MRCI, and explicitly correlated RHF/UCCSD(T)-F12x (x = a or b) calculations with basis sets of up to quintuple-zeta quality, have been carried out on the X̄2B1 state of AsCl2, the X̄1A1, Ā£3B1, and Ā1B1 states of AsCl+ 2, and the X̄1A1 state of AsCl- 2. Relativistic, core correlation and complete basis-set (CBS) effects have been considered. In addition, computed UCCSD(T)-F12a potential energy functions of relevant electronic states of AsCl2, AsCl+ 2, and AsCl- 2 were used to calculate Franck-Condon factors, which were then used to simulate the valence photoelectron spectrum of AsCl 2 and the photodetachment spectrum of AsCl- 2, both yet to be recorded. Lastly, we have also computed the AIE and EA values for NCl2, PCl2, and AsCl2 at the G4 level and for SbCl2 at the RCCSD(T)/CBS level. The trends in the AIE and EA values of the group V pnictogen dichlorides, PnCl2, where Pn = N, P, As, and Sb, were examined. The AIE and EA of PCl2 were found to be smaller than those of AsCl2, contrary to the order expected from the IE values of P and As.
URI: http://hdl.handle.net/10397/55682
ISSN: 0192-8651
DOI: 10.1002/jcc.21743
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