Computational spectroscopy of NCS in the Renner-degenerate electronic stateX∼2Π
| Autor: | S.C. Galleguillos Kempf, Tsuneo Hirano, Umpei Nagashima, Per Jensen, Jens Freund |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
010304 chemical physics Degenerate energy levels Ab initio Linear molecular geometry 01 natural sciences Molecular physics Potential energy Atomic and Molecular Physics and Optics Spectral line Dipole 0103 physical sciences Physical and Theoretical Chemistry Atomic physics Ground state Spectroscopy 010303 astronomy & astrophysics |
| Zdroj: | Journal of Molecular Spectroscopy. 345:31-38 |
| ISSN: | 0022-2852 |
| DOI: | 10.1016/j.jms.2017.11.010 |
| Popis: | X ∼ 2 Π NCS is a Renner-degenerate linear molecule. Based on three-dimensional potential energy surfaces and dipole moment surfaces computed ab initio for NCS in the X ∼ 2 Π electronic ground state at the core-valence, full-valence MR-SDCI+Q/[aug-cc-pCVQZ(N, C, S)] level of theory, we have calculated values of the ro-vibronic energies, intensities, and rotational constants. All values obtained are in good agreement with the available experimental data. Ro-vibronic spectra are also simulated in RENNER calculations. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect