Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes : He-CS2, Ne-CS2, and Ar-CS2
Theoretical studies of the potential energy surfaces (PESs) and bound states are performed for rare gas-carbon disulfide complexes, He-CS2, Ne-CS2, and Ar-CS2. Three two-dimensional intermolecular PESs are constructed from ab initio data points which are calculated at the CCSD(T) level with aug-cc-p...
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| Format: | Journal Article |
| Language: | English |
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2014
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| Online Access: | https://hdl.handle.net/10356/104011 http://hdl.handle.net/10220/19498 |
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| author | Zang, Limin Dai, Wei Zheng, Limin Duan, Chuanxi Lu, Yunpeng Yang, Minghui |
| author2 | School of Physical and Mathematical Sciences |
| author_facet | School of Physical and Mathematical Sciences Zang, Limin Dai, Wei Zheng, Limin Duan, Chuanxi Lu, Yunpeng Yang, Minghui |
| author_sort | Zang, Limin |
| collection | NTU |
| description | Theoretical studies of the potential energy surfaces (PESs) and bound states are performed for rare gas-carbon disulfide complexes, He-CS2, Ne-CS2, and Ar-CS2. Three two-dimensional intermolecular PESs are constructed from ab initio data points which are calculated at the CCSD(T) level with aug-cc-pVTZ basis set supplemented with bond functions. We find that the three PESs have very similar features and each PES can be characterized by a global T-shaped minimum, two equivalent local linear minima, and the saddle points between them. The T-shaped isomer is energetically more stable than the linear isomer for each complex. The linear isomers, which have not been observed in experiment so far, are predicted from our PESs and further identified by bound state calculations. Moreover, we assign several intermolecular vibrational states for both the T-shaped and linear isomers of the three complexes via the analysis of wavefunctions. The corresponding vibrational frequencies are calculated from the bound state energies for these assigned states. These frequencies could be helpful for further experimental studies, especially for the linear isomers. We also calculate the rovibrational transition frequencies for the three T-shaped isomers and the pure rotational transition frequencies for the linear isomers, respectively. The accuracy of the PESs is validated by the good agreement between theoretical and experimental results for the rovibrational transition frequencies and spectroscopic parameters. |
| first_indexed | 2025-02-19T03:15:23Z |
| format | Journal Article |
| id | ntu-10356/104011 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2025-02-19T03:15:23Z |
| publishDate | 2014 |
| record_format | dspace |
| spelling | ntu-10356/1040112023-02-28T19:44:09Z Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes : He-CS2, Ne-CS2, and Ar-CS2 Zang, Limin Dai, Wei Zheng, Limin Duan, Chuanxi Lu, Yunpeng Yang, Minghui School of Physical and Mathematical Sciences DRNTU::Science::Chemistry::Physical chemistry Theoretical studies of the potential energy surfaces (PESs) and bound states are performed for rare gas-carbon disulfide complexes, He-CS2, Ne-CS2, and Ar-CS2. Three two-dimensional intermolecular PESs are constructed from ab initio data points which are calculated at the CCSD(T) level with aug-cc-pVTZ basis set supplemented with bond functions. We find that the three PESs have very similar features and each PES can be characterized by a global T-shaped minimum, two equivalent local linear minima, and the saddle points between them. The T-shaped isomer is energetically more stable than the linear isomer for each complex. The linear isomers, which have not been observed in experiment so far, are predicted from our PESs and further identified by bound state calculations. Moreover, we assign several intermolecular vibrational states for both the T-shaped and linear isomers of the three complexes via the analysis of wavefunctions. The corresponding vibrational frequencies are calculated from the bound state energies for these assigned states. These frequencies could be helpful for further experimental studies, especially for the linear isomers. We also calculate the rovibrational transition frequencies for the three T-shaped isomers and the pure rotational transition frequencies for the linear isomers, respectively. The accuracy of the PESs is validated by the good agreement between theoretical and experimental results for the rovibrational transition frequencies and spectroscopic parameters. Published version 2014-06-02T04:11:47Z 2019-12-06T21:24:31Z 2014-06-02T04:11:47Z 2019-12-06T21:24:31Z 2014 2014 Journal Article Zang, L., Dai, W., Zheng, L., Duan, C., Lu, Y., & Yang, M. (2014). Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes: He-CS2, Ne-CS2, and Ar-CS2. The Journal of Chemical Physics, 140(11), 114310-. 0021-9606 https://hdl.handle.net/10356/104011 http://hdl.handle.net/10220/19498 10.1063/1.4868325 en The journal of chemical physics © 2014 AIP Publishing LLC. This paper was published in The Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of AIP Publishing LLC. The paper can be found at the following official DOI: http://dx.doi.org/10.1063/1.4868325. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. application/pdf |
| spellingShingle | DRNTU::Science::Chemistry::Physical chemistry Zang, Limin Dai, Wei Zheng, Limin Duan, Chuanxi Lu, Yunpeng Yang, Minghui Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes : He-CS2, Ne-CS2, and Ar-CS2 |
| title | Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes : He-CS2, Ne-CS2, and Ar-CS2 |
| title_full | Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes : He-CS2, Ne-CS2, and Ar-CS2 |
| title_fullStr | Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes : He-CS2, Ne-CS2, and Ar-CS2 |
| title_full_unstemmed | Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes : He-CS2, Ne-CS2, and Ar-CS2 |
| title_short | Theoretical prediction of the linear isomers for rare gas-carbon disulfide complexes : He-CS2, Ne-CS2, and Ar-CS2 |
| title_sort | theoretical prediction of the linear isomers for rare gas carbon disulfide complexes he cs2 ne cs2 and ar cs2 |
| topic | DRNTU::Science::Chemistry::Physical chemistry |
| url | https://hdl.handle.net/10356/104011 http://hdl.handle.net/10220/19498 |
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