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Title: Theoretical study of photodetachment processes of anionic boron cluster. III. B{sub 7}{sup −}

Photodetachment spectroscopy of B{sub 7}{sup −} is theoretically studied in this paper. Calculated photodetachment bands are compared with the available experimental results and assigned to the vibronic structure of the electronic ground and excited states of the neutral B{sub 7} cluster. The complex structure of photodetachment bands is found to arise from many stable isomers of B{sub 7}{sup −} of different symmetry point group. In this study we focus on three most stable isomers of B{sub 7}{sup −} and examine their photodetachment bands. Extensive quantum chemistry calculations are carried out to establish the potential energy surfaces and the coupling surfaces of the electronic states of neutral B{sub 7} originating from each of the three isomers. A diabatic electronic ansatz is employed and the nuclear dynamics is studied both by time-independent and time-dependent quantum mechanical methods. Both agreements and discrepancies of the theoretical results with the experimental findings are discussed.
Authors:
;  [1]
  1. School of Chemistry, University of Hyderabad, Hyderabad 500 046 (India)
Publication Date:
OSTI Identifier:
22255066
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BORON; COUPLING; EXCITED STATES; ISOMERS; POTENTIAL ENERGY; QUANTUM MECHANICS; SPECTROSCOPY; SURFACES; TIME DEPENDENCE