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Article
Excited States and Photochemistry of Saturated Molecules. IX. Vertical Excited States of Silane
Journal of Chemical Physics (1978)
  • Mark S. Gordon
Abstract

The vertical excited states of silane are investigated using ten different basis sets to systematically compare the effects of (a) Rydberg functions, (b) diffuse d functions, (c) valence d functions, and (d) a split valence shell. Wavefunctions are generated using all singly excited configurations, excluding inner shells. The low‐lying singlet states are dominated by excitations into the diffuse orbitals, while low‐lying triplets have significant valence character. Valence d functions have a minor effect on excitation energies if an adequate valence s p basis set is used. The main effect of Rydbergd functions is to introduce additional Rydberg states below the first ionization potential and above the s and pRydberg levels.

Keywords
  • Rydberg states,
  • Excited states,
  • Basis sets,
  • Excitation energies,
  • Ionization potentials
Disciplines
Publication Date
1978
Publisher Statement
Copyright 1978 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Citation Information
Mark S. Gordon. "Excited States and Photochemistry of Saturated Molecules. IX. Vertical Excited States of Silane" Journal of Chemical Physics Vol. 69 (1978)
Available at: http://works.bepress.com/mark_gordon/22/