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Theoretical study of the Au–ethylene interaction
Author(s) -
Mendizabal Fernando
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)73:3<317::aid-qua6>3.0.co;2-p
Subject(s) - chemistry , interaction energy , ab initio , basis set , configuration interaction , atomic orbital , electronic correlation , atomic physics , computational chemistry , polarization (electrochemistry) , ethylene , electron , physics , quantum mechanics , molecule , density functional theory , biochemistry , organic chemistry , catalysis
The basis‐set dependence and quasirelativistic and nonrelativistic effects on the AuC 2 H 4 interaction are examined at the ab initio level. The effects on the interaction energies are modulated by f ‐type polarization orbitals, using 19‐VE quasirelativistic pseudopotentials. Oscillation in the equilibrium AuC distance as well as in the interaction energy are sensitive to the electron correlation potential. These effects are evaluated at several levels of theory, ranging from MP2 to CCSD(T). The nature of the AuC 2 H 4 interaction is related to a simple dispersion expression involving the individual properties of each component and its long‐distance behavior. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 317–324, 1999