Full-dimensional quantum dynamics of A-state photodissociation of ammonia: absorption spectra.
Full-dimensional quantum dynamics of the A-state photodissociation of NH(3) and ND(3) is characterized on potential energy surfaces recently developed by Li et al. [Theor. Chem. Acc. 118, 9 (2007)]. The A<--X absorption spectra of the two isotopomers were obtained for several vibrational levels on the ground electronic state. The calculated positions and lifetimes of low-lying umbrella resonances on the excited A electronic state are found to reproduce experimental trends and shed light on the multidimensional dynamics. The agreement with measured spectra is reasonable, but assignment of some individual features remains incomplete.
Lai
Wenzhen
W
Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
Lin
Shi Ying
SY
Xie
Daiqian
D
Guo
Hua
H