Geometry optimizations of unstable intermediates by the generalized hartree-fock (GHF) method

K. Yamaguchi; A. Nishio; S. Yabushita; T. Fueno

doi:10.1016/0009-2614(78)80402-3

Geometry optimizations of unstable intermediates by the generalized hartree-fock (GHF) method

K. Yamaguchi, A. Nishio, S. Yabushita, T. Fueno

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

The geometry optimization procedure by use of the generalized Hartree-Fock (GHF) solution is proposed and applied to trimethylene diradical, cyclopentadienyl cation and benzynes as examples. It is found that the trans-bent conformation is the most stable for trimethylene. The bond-length alternation plays an imortant role in the stabilization of the latter two systems. The GHF plus geometry optimization method seems to be promising for studies of the geometrical and electronic structures of such unstable intermediates as diradicals.

Original language	English
Pages (from-to)	109-114
Number of pages	6
Journal	Chemical Physics Letters
Volume	53
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(78)80402-3
Publication status	Published - 1978 Jan 1
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/0009-2614(78)80402-3

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AU - Yabushita, S.

AU - Fueno, T.

PY - 1978/1/1

Y1 - 1978/1/1

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AB - The geometry optimization procedure by use of the generalized Hartree-Fock (GHF) solution is proposed and applied to trimethylene diradical, cyclopentadienyl cation and benzynes as examples. It is found that the trans-bent conformation is the most stable for trimethylene. The bond-length alternation plays an imortant role in the stabilization of the latter two systems. The GHF plus geometry optimization method seems to be promising for studies of the geometrical and electronic structures of such unstable intermediates as diradicals.

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Geometry optimizations of unstable intermediates by the generalized hartree-fock (GHF) method

Abstract

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