Croatica Chemica Acta, Vol. 59 No. 3, 1986.
Original scientific paper
The Simulated ah Initio Molecular Orbital (SAMO) Method. A Study of the Linear Metallic Hydrogen Chain
B. J. Duke
; Department of Chemistry, University of Papua New Guinea, Box 320, University PO, Papua New Guinea
Brian O'Leary
; Department of Chemistry, University of Alabama in Birmingham, Birmingham, Alabama 35294
Abstract
The simulated ab initio molecular orbital (SAMO) crystal orbital method has been used to study an infinite linear equidistant chain of hydrogen atoms. Results obtained using a pattern molecule of 50 hydrogen atoms have been compared with results obtained from truncating this pattern and from the use of smaller non-truncated pattern molecules.
Keywords
Hrčak ID:
177285
URI
Publication date:
25.7.1986.
Visits: 523 *