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Ab initio potential energy surface and bound states for the Kr-OCS complex.
Eryin Feng1, Chunyan Sun, Chunhua Yu
1Department of Physics, Anhui Normal University, Wuhu 241000, People's Republic of China. fengbf@mail.ahnu.edu.cn
The Journal of Chemical Physics
|October 7, 2011
Summary
This study presents the first ab initio potential energy surface for the Kr-OCS complex, revealing T-shaped and quasi-linear isomeric forms. Spectroscopic constants calculated for Kr-OCS isotopomers align well with experimental data.
Area of Science:
- Chemical Physics
- Computational Chemistry
- Molecular Spectroscopy
Background:
- Understanding intermolecular forces is crucial for predicting molecular behavior.
- The Kr-OCS complex is a van der Waals system with limited theoretical investigation.
Purpose of the Study:
- To develop the first ab initio potential energy surface for the Kr-OCS complex.
- To investigate the structural isomers and spectroscopic properties of Kr-OCS.
Main Methods:
- Coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)] calculations were performed.
- A potential energy surface was modeled using an analytical function fitted to computed energies.
- Bound state energies and transition frequencies were calculated for three Kr-OCS isotopomers.
Main Results:
- A T-shaped global minimum and a local linear minimum were identified.
- The complex exhibits T-shaped and quasi-linear isomeric forms.
- Calculated spectroscopic constants for (82)Kr-OCS, (84)Kr-OCS, and (86)Kr-OCS agree well with experimental values.
Conclusions:
- The developed potential energy surface accurately describes the Kr-OCS interaction.
- The study confirms the existence of distinct isomeric structures for the Kr-OCS complex.
- Computational results provide valuable insights for experimental spectroscopic studies.
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