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Electronic Structure Calculations for ArCO$_2;^+$ and ArCO$_2$
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  • Electronic Structure Calculations for ArCO$_2;^+$ and ArCO$_2$
저자명
Hwang. Woong-Lin,Lee. Yoon-Sup,Kim. Ja-Hong
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1988년|9권 3호|pp.153-156 (4 pages)
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대한화학회
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

Ab initio calculations are performed for $ArCO_2^+$ and $ArCO_2$. Between the two configurations of $ArCO_2^+$ 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$^{ast}$ basis set. In $ArCO_2$, 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 $Ar^+-CO_2$ 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.