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Ab initio investigation of the temporary anion states of silane and the linear silanes: (Si<inf>n</inf>H<inf>2n+2</inf>), n=2-5

Falcetta, MF and Jordan, KD (1999) Ab initio investigation of the temporary anion states of silane and the linear silanes: (Si<inf>n</inf>H<inf>2n+2</inf>), n=2-5. Chemical Physics Letters, 300 (5-6). 588 - 594. ISSN 0009-2614

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Abstract

The stabilization method is used in conjunction with Koopmans' theorem to calculate the energies of the unfilled molecular orbitals appropriate for describing the low-lying anion states of the linear silanes, SinH2n+2, with n=1-5. In agreement with earlier studies, the lowest energy unfilled molecular orbital for each member of the n≥3 silanes is found to be largely SiH2 σ* in character.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Falcetta, MF
Jordan, KDjordan@pitt.eduJORDAN
Date: 12 February 1999
Date Type: Publication
Journal or Publication Title: Chemical Physics Letters
Volume: 300
Number: 5-6
Page Range: 588 - 594
DOI or Unique Handle: 10.1016/s0009-2614(98)01412-2
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0009-2614
Date Deposited: 29 Mar 2013 15:39
Last Modified: 02 Mar 2019 15:55
URI: http://d-scholarship.pitt.edu/id/eprint/17898

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