Characterization of the sulfur fluoride radical in the ground electronic state
| Autor: | Ida M. B. Nielsen, Joel M. Bowman, Curtis L. Janssen, Shengli Zou |
|---|---|
| Rok vydání: | 2002 |
| Předmět: |
Chemistry
Anharmonicity Ab initio General Physics and Astronomy Diatomic molecule Bond length Dipole Computational chemistry Ab initio quantum chemistry methods Physics::Atomic and Molecular Clusters Rotational spectroscopy Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Wave function |
| Zdroj: | Chemical Physics Letters. 352:26-32 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/s0009-2614(01)01382-3 |
| Popis: | The 2 P ground electronic state of the sulfur fluoride radical has been characterized by high-level ab initio methods, employing the CCSD(T) method with large, augmented correlation-consistent basis sets including aug-cc-pVTZ, augcc-pwCVTZ, and aug-cc-pVQZ. Anharmonic vibrational wave functions have been computed, and previously unavailable transition moments and infrared intensities have been obtained along with dipole moments for the lower vibrational states. A refined theoretical prediction is made for the dipole moment le, and the performance of the CCSD(T) method with the above basis sets is investigated for several other molecular constants for which experimental values are available. 2001 Elsevier Science B.V. All rights reserved. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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