Application of the electron gas model to the calculation of the geometries of van der Waals complexes
作者:
Guoshi Wu,
D. Wutz,
S.H. Lin,
期刊:
Molecular Physics
(Taylor Available online 1985)
卷期:
Volume 54,
issue 6
页码: 1437-1452
ISSN:0026-8976
年代: 1985
DOI:10.1080/00268978500101091
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
We have extended the electron gas model due to Gordon and Kim to calculate the interaction energies of multi-atom and multi-adatom-molecule systems. We present our extension and the preliminary results of the effect of the basis sets used to describe the components on the predicted equilibrium geometries. Finally we compare the results calculated using this model to results using a 6–12 type potential for the predicted equilibrium geometries of benzene-argon and anthracene-argon complexes for one and two bound adatoms.
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