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MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene—helium complexes
Author(s) -
Kolb Matthias,
Thiel Walter
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140108
Subject(s) - mndo , helium , fullerene , diatomic molecule , ab initio , helium atom , atomic physics , endohedral fullerene , chemistry , computational chemistry , molecule , physics , organic chemistry
MNDO parameters for helium are derived from an optimization that employs only atomic and diatomic reference data. Comparisons with published high‐level ab initio results 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 C 60 , C 60 , and C 60 2+ . The calculated barriers are discussed and compared with those for the passage of helium through C 6 H 6 , C 6 H 6 + , and C 6 H 6 2+ . © 1993 John Wiley & Sons, Inc.