Ab initio potential energy surface and rovibrational spectra of He–CO[sub 2]
✍ Scribed by Yan, Guosen; Yang, Minghui; Xie, Daiqian
- Book ID
- 118178708
- Publisher
- American Institute of Physics
- Year
- 1998
- Tongue
- English
- Weight
- 366 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.477724
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📜 SIMILAR VOLUMES
We present an accurate calculation of the intermolecular potential surface for the van der Waals complex He-H20 using complete fourth-order M¢ller-Plesset perturbation theory (MP4) with an efficient basis set containing bond functions. The calculation gives a global minimum at R = 3.15 /~, 0 = 105 °
Ab initio calculations of transition frequencies and linestrengths for the rotational spectrum and ν 2 fundamental rovibrational of He 2 N 2+ have been calculated. The calculations are based on variational solutions of an Eckart-Watson rovibrational Hamiltonian, which has embedded a highly accurate