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Theoretical study of the Au–ethylene interaction

✍ Scribed by Fernando Mendizabal

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
222 KB
Volume
73
Category
Article
ISSN
0020-7608

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✦ Synopsis

The basis-set dependence and quasirelativistic and nonrelativistic effects on the Au-C H interaction are examined at the ab initio level. The effects on the 2 4 interaction energies are modulated by f-type polarization orbitals, using 19-VE quasirelativistic pseudopotentials. Oscillation in the equilibrium Au-C distance as well as in the interaction energy are sensitive to the electron correlation potential. These Ž . effects are evaluated at several levels of theory, ranging from MP2 to CCSD T . The nature of the Au-C H interaction is related to a simple dispersion expression involving 2 4

the individual properties of each component and its long-distance behavior.

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