Acetylene ⋯ sulfur dioxide van der Waals complexes: a theoretical study
Ab initio calculations at the MP2 and QCISD levels of theory using Pople's 6-31G(d,p) and Dunning's aug-cc-pVDZ basis sets were carried out to explore the potential energy surfaces corresponding to the C 2H 2⋯SO 2 complex. A C s stacked structure was found to be the most stable one in agre...
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| Published in | Chemical physics letters Vol. 341; no. 5; pp. 575 - 584 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
29.06.2001
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| Online Access | Get full text |
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| Summary: | Ab initio calculations at the MP2 and QCISD levels of theory using Pople's 6-31G(d,p) and Dunning's aug-cc-pVDZ basis sets were carried out to explore the potential energy surfaces corresponding to the C
2H
2⋯SO
2 complex. A C
s stacked structure was found to be the most stable one in agreement with microwave experiments. The structural information on other dimers and trimers located may be useful to fit a number of unassigned transitions. The lack of tunneling splittings in the microwave spectrum is explained in terms of the high barrier computed for the internal rotation of the C
2H
2 subunit. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/S0009-2614(01)00506-1 |