Ab initio calculations for weakly bound van der waals molecules of $ArCO^+_2$ and $ArCO_2$약한 결합을 갖는 반더발스 분자인 $ArCO^+_2$ 와 $ArCO_2$ 에 대한 양자화학적 계산

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Ab initio calculations are performed for $ArCO_2^+$ and $ArCO_2$. Between the two configurations of Ar-$CO_2^+$, 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* basis set. In $ArCO_2$, the calculations qualitatively favors 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.
Advisors
Lee, Yoon-Supresearcher이윤섭researcher
Description
한국과학기술원 : 화학과,
Publisher
한국과학기술원
Issue Date
1988
Identifier
66061/325007 / 000861478
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 화학과, 1988.2, [ v, 42 p. ]

URI
http://hdl.handle.net/10203/32524
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=66061&flag=dissertation
Appears in Collection
CH-Theses_Master(석사논문)
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