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Ab initio calculations of molecular and electronic structure of disilane. II. Photoelectron and vacuum UV electronic spectra

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
150
Issue
3
Identifiers
DOI: 10.1016/0301-0104(91)87120-k

Abstract

Abstract Ab initio Cl calculations of the first excited singlet states of Si 2H 6 have been carried out. A theoretical analysis of these states in terms of Mulliken population analysis and oscillator strengths allows us to assign unambiguously the first band of the vacuum UV electronic spectrum to an A 1g→A 2u Rydberg transition. A detailed analysis of the dependence of transition energies and band intensities upon intramolecular rotation has also been performed. During rotation, where A-type states appear to remain unchanged, E-type states show to suffer sensitive shifts both in energies and intensities.

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