title: Theoretical study of photodetachment processes of anionic boron clusters. II. Dynamics.
abstract: Photodetachment bands of anionic boron clusters, B(n) (n = 4,5) are theoretically examined here. The model Hamiltonians developed through extensive ab initio quantum chemistry calculations in Paper I are employed for the required nuclear dynamics study. While the precise location of vibronic lines and progression of vibrational modes within a given electronic band is derived from time-independent quantum mechanical studies, the broadband spectral envelopes and the nonradiative decay rate of electronic states are calculated by propagating wave packets in a time-dependent quantum mechanical framework. The theoretical results are in good accord with the experiment to a large extent. The discrepancies between the two can be partly attributed to the inadequate energy resolution of the experimental results and also to the neglect of dynamic spin-orbit interactions and computational difficulty related with detachment channels involving multi-electron transitions in the theoretical formalism.
authors.affiliation: School of Chemistry, University of Hyderabad, Hyderabad 500 046, India.
authors.forename: S
authors.initials: S
authors.lastname: Rajagopala Reddy
authors.forename: S
authors.initials: S
authors.lastname: Mahapatra
mesh_terms: D000838:Anions / Q000737:chemistry; D001896:Boron Compounds / Q000737:chemistry*; D015394:Molecular Structure; D055668:Photochemical Processes; D011789:Quantum Theory
chemical_list: D000838:Anions; D001896:Boron Compounds