화학공학소재연구정보센터
Chemical Physics Letters, Vol.340, No.3-4, 348-355, 2001
Ab initio calculations and spectral simulation of the (A)over-tilde(2)A'-> (X)over-tilde(2)A'' emission of the HPCl radical
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 (A) over tilde (2)(A) over tilde --> (X) over tilde (2)A" 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 (A) over tilde (2)A --> (X) over tildeA" emission of the HPCl radical, but some of the previous assignments of the observed vibrational structure have been revised.