Staffordshire University logo
STORE - Staffordshire Online Repository

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

[img] Text
authorsubmitted articlespinfree.pdf - AUTHOR'S ACCEPTED Version (default)
Restricted to Repository staff only until 1 November 2018.
Available under License Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Download (137kB) | Request a copy

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: 10 Nov 2017 10:16
URI: http://eprints.staffs.ac.uk/id/eprint/3896

Actions (login required)

View Item View Item

DisabledGo Staffordshire University is a recognised   Investor in People. Sustain Staffs
Legal | Freedom of Information | Site Map | Job Vacancies
Staffordshire University, College Road, Stoke-on-Trent, Staffordshire ST4 2DE t: +44 (0)1782 294000