화학공학소재연구정보센터
Chemical Physics Letters, Vol.639, 151-156, 2015
A combined ab initio and Franck-Condon simulation study of the photodetachment spectra of the HCBr- anion
Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over tilde (2) A '' state of HCBr-, and (X) over tilde (1) A' and (a) over tilde (3) A '' states of HCBr. The term energy and electron affinity of HCBr were calculated and extrapolated to the complete basis set limit. The Duschinsky matrix and displacement vector were calculated at the CCSD(T)/aug-cc-pVQZ level. The normal mode mixing effects played a minor role and can be neglected for the HCBr((X) over tilde (1)A')-HCBr-((X) over tilde (2) A '') photodetachment. Spectral simulations involved the HCBr((X) over tilde (1)A')-HCBr-((X) over tilde (2) A '') and HCBr((a) over tilde (3) A '')-HCBr-((X) over tilde (2) A '') photodetachments were carried out on HCBr- at CCSD(T)/aug-cc-pVQZ level, respectively. (C) 2015 Published by Elsevier B.V.