Sokol, AA;
Catlow, SRA;
(1996)
Electronic structure of sodalite: a computational study.
Computer Modelling and New Technologies
, 1
pp. 44-49.
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Abstract
Quantum-chemical semi-empirical modified INDO and ab-initio Density-Functional techniques have been applied to study the electronic structure of natural sodalite. The emphasis has been made on the reproduction of the ground electronic state of the material. Density of electronic states and effective charges on the constituent ions have been obtained using both methods and compared.
| Type: | Article |
|---|---|
| Title: | Electronic structure of sodalite: a computational study |
| Location: | Latvia |
| Open access status: | An open access version is available from UCL Discovery |
| Publisher version: | http://www.tsi.lv/en/content/1996-volume-1-tti-jou... |
| Language: | English |
| Additional information: | This is the published version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1472035 |
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