The electric dipole moment surfaces for the ground electronic states of the ammonia cation \(\mathrm{NH}_{3}^{+}\)and the methyl cation \(\mathrm{CH}_{3}^{+}\)were calculated pointwise using multireference configuration interaction wavefunctions obtained from energy optimizations at the correspondin
Ab Initio Rotational and Rovibrational Transitions and Linestrengths of He2N2+
β Scribed by Sudarko; Ellak I. von Nagy-Felsobuki
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 103 KB
- Volume
- 208
- Category
- Article
- ISSN
- 0022-2852
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β¦ Synopsis
Ab initio calculations of transition frequencies and linestrengths for the rotational spectrum and Ξ½ 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 ab initio force field of Hughes and von Nagy-Felsobuki. Although experimental data are unavailable, the ab initio data presented may be timely in assisting laboratory and possibly interstellar detection of this helide ion.
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