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Simple spin-free calculations for small molecules

BURROWS, Brian and Cohen, Maurice (2017) Simple spin-free calculations for small molecules. Journal of Physics B: Atomic, Molecular and Optical Physics. ISSN 0953-4075

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Abstract or description

A simple treatment of spin-free quantum theory is applied to 3-electron systems,
constructing the matrix representations and the corresponding projection
operators. The theory is used to treat two example molecules HeH
using a model where an helium atom interacts first with a proton and then
an electron; and linear H3 where a basis of three 1s functions is used to calculate
a set of allowed states. For both systems the energies compare well to
earlier, more extensive, calculations.

Item Type: Article
Faculty: School of Creative Arts and Engineering > Engineering
Depositing User: Library STORE team
Date Deposited: 09 Nov 2017 12:04
Last Modified: 24 Feb 2023 13:49

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