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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 9, Number 3
BKCSDE 9(3)
March 20, 1988 

 
Title
Electronic Structure Calculations for ArCO2+ and ArCO2
Author
Woong Lin Hwang, Yoon Sup Lee, Ja Hong Kim
Keywords
Abstract
Ab initio calculations are performed for ArCO2+ and ArCO2. Between the two configurations of ArCO2+ the orbital interactions and the higher order correlation calculations favor the T-shape, and their interaction energies are calculated to be approximately half the experimental values using 6-31G* basis set. In ArCO2, the calculations qualitatively favor the T-structure, which is compatible with the experiment. However, the true interaction energy is obscured since it is within the BSSE limit at this basis set size and the correlation level. Addition of sp type diffuse functions increase the interaction energies by a considerable amount, but the BSSE estimated by CP method are responsible for the significant portion of the difference. The possible equilibrium structure of the Ar+-CO2 complex, where the charge is localized on Ar, is suggested as having a linear structure. The potential energy surface and the amount of charge transfer are shown to be sensitive to the type and balancing of basis set.
Page
153 - 156
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