MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene—helium complexes
作者:
Matthias Kolb,
Walter Thiel,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1993)
卷期:
Volume 14,
issue 1
页码: 37-44
ISSN:0192-8651
年代: 1993
DOI:10.1002/jcc.540140108
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractMNDO parameters for helium are derived from an optimization that employs only atomic and diatomic reference data. Comparisons with published high‐levelab initioresults indicate that MNDO correctly predicts the existence of covalently bonded helium compounds and normally reproduces the geometries of these small charged molecules reasonably well. Endohedral fullerene–helium complexes and the transition states for their formation are studied for C60, C60, and C 602+. The calculated barriers are discussed and compared with those for the passage of helium through C6H6, C6H 6+, and C6H 62+. © 1993 John Wiley
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