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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 44, Number 3
JKCSEZ 44(3)
June 20, 2000 

ab initio Calculations on Alkali Atom - Rare Gas Van Der Waars Clusters

알칼리 금속 +++비활성 기체 반데르발스 복합체에 대한 양자화학적 계산
Bosoon Lee, Sungyul Lee*

이보순, 이성열
M-Rg 및 M-Rg2 (M=Li,Na,Rg=He,Ar) 반데르발스 복합체들에 대한양자화학적계산을 시행하였다. AIl-electron MP2(6-311++G(3df,3pd))에 의하여 계산된 LiHe, LiAr 및 NaAr의 균형 핵간 거리와 결합 에너지는 실험값과 잘 일치하였다. LiHe2, LiAr2 및 NaAr2에 대하여 계산된 분광학적 성질들도 또한 계산하였다.

ab initio calculations are presented for M-Rg and M-Rg2 (M=Li, Na, Rg=He, Ar) van der Waals clusters.InternucIear distances and binding energies of LiHe, LiAr and NaAr obtained by all-electron MP2(6-311++G(3df,3pd)) method are in good agreement with experimental values. Calculated properties of LiHe2, LiAr2, NaHe2 and NaAr2 are also reported.

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