Theoretical molecular structures for weakly bound complexes HX center dot center dot center dot center dot SO3 (X=F, Cl, Br): ab initio and DFT calculations
- Authors
- Choo, Jaebum; Kim, Sunghwan; Kwon, Younghi
- Issue Date
- May-2002
- Publisher
- ELSEVIER SCIENCE BV
- Citation
- CHEMICAL PHYSICS LETTERS, v.358, no.1-2, pp 121 - 129
- Pages
- 9
- Journal Title
- CHEMICAL PHYSICS LETTERS
- Volume
- 358
- Number
- 1-2
- Start Page
- 121
- End Page
- 129
- URI
- https://scholarworks.bwise.kr/cau/handle/2019.sw.cau/47199
- DOI
- 10.1016/S0009-2614(02)00552-3
- ISSN
- 0009-2614
1873-4448
- Abstract
- The molecular structures of HX....SO3 (X = F, Cl, Br) have been calculated by ab initio and density functional theory (DFT) methods. Calculations show that they are weakly bound van der Waals complexes rather than genuine electron donor-acceptor complexes since they have long intermolecular distances. At the MP2/6-311++G(3df, 3p4) level, the intermolecular bond distances S....F, S....Cl, and S.... Br are computed to be 2.667, 3.112, and 3.230 Angstrom, respectively, while the angles <H-F-S, <H-Cl-S, and <H-Br-S are computed to be 108.4degrees, 87.4degrees, and 85.6degrees, respectively. (C) 2002 Published by Elsevier Science B.V.
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