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Spin-free wave functions for small molecules

BURROWS, Brian (2019) Spin-free wave functions for small molecules. Journal of Physics B: Atomic, Molecular and Optical Physics, 52 (9). ISSN 0953-4075 ESSN 1361-6455

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Abstract or description

In an earlier paper, we described a simple version of spin-free calculations of the energy of two three-electron systems, HeH and H3. Here, we extend our treatment to LiH+ and to two four-electron systems, LiH and BeH+. The necessary extensions are not trivial, but we are still able to obtain energies in atomic units consistent to at least four figures using very simple approximate wave functions. The wave functions used are given in the text, and are based on two-centre molecular orbitals consisting of exponential functions with varied exponents. Our procedures may be viewed as a convenient fusion of the classic valence-bond and molecular-orbital approaches to molecular structure.

Item Type: Article
Faculty: School of Computing and Digital Technologies > Computing
Depositing User: Brian BURROWS
Date Deposited: 02 May 2019 07:53
Last Modified: 02 May 2019 07:54
URI: http://eprints.staffs.ac.uk/id/eprint/5608

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