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:	Creators Email Pitt Username ORCID Falcetta, MF Jordan, KD jordan@pitt.edu JORDAN
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:	22 Jun 2021 12:55
URI:	http://d-scholarship.pitt.edu/id/eprint/17898

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