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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 52, Number 3
JKCSEZ 52(3)
June 20, 2008 

Ab Initio Study of the Structure and Binding Energy of HOOCl-H2O Cluster

HOOCl-H2O Cluster의 구조와 결합에너지에 대한 ab initio 연구
Young-Mi Kim, Eun-Mo Sung*

HOOCl-H2O cluster, HOOCl-H2O 결합에너지 , HOOCl-H2O Cluster, Binding Energy of HOOCl-H2O
HOOCl-H2O cluster에 대하여 안정한 구조와 결합에너지를 MP2/6-311G(d,p), MP2/6-311G(2d,2p)의 방법으로 계산하였고 vibrational frequency계산을 하여 HOOCl의 vibrational frequency와 비교하였다. Skew HOOCl-H2O cluster가 가장 안정한 cluster로 나타났고 결합에너지는 46~48 kJ/mol 정도이며 trans HOOCl-H2O cluster의 경우도 이보다 불안정하나 비교적 큰 결합에너지를 갖는 것으로 나타났다.

The geometrical structure, binding energy and vibrational frequencies of HOOCl-H2O cluster were investigated with MP2/6-311G(d,p) and MP2/6-311G(2d,2p) methods. The most stable conformer is skew HOOCl-H2O cluster and the binding energy was 46~48 kJ/mol. The trans HOOCl-H2O cluster is less stable than skew form, but the binding energy is big enough to stablize the complex. The vibrational frequencies of skew and trans HOOCl-H2O cluster were calculated and compared with the spectrum of HOOCl.

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