Ab initio potential energy surface and microwave spectra for Kr-NCCN complex
| Autor: | Kuanguo Li, Wuying Huang, Eryin Feng, Lilei Lei, Jing Qian, Haisheng Tao, Bowen Lv |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Physics
010304 chemical physics Ab initio Linear molecular geometry 010402 general chemistry 01 natural sciences Molecular physics Atomic and Molecular Physics and Optics 0104 chemical sciences Schrödinger equation Rotational energy symbols.namesake Saddle point 0103 physical sciences Potential energy surface Atom Bound state symbols Physical and Theoretical Chemistry Spectroscopy |
| Zdroj: | Journal of Molecular Spectroscopy. 374:111391 |
| ISSN: | 0022-2852 |
| DOI: | 10.1016/j.jms.2020.111391 |
| Popis: | Ab initio potential energy surface of Kr-NCCN complex has been investigated using the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)], which including two mixed basis sets, aug-cc-pvDz for the C and N atoms, and aug-cc-pvDz-pp for the Kr atom, containing the midbond function of 3s3p2d1f1g. The potential energy surface of Kr-NCCN complex has a T-shaped global minimum locating at R = 6.96 a0, θ = 90° with the energy of −281.677 cm−1, the two equivalent local minima with the energy of −123.513 cm−1 locating at the linear geometry for R = 10.70 a0, and two saddle points between the global and the two local minima are located at R = 10.61 a0, θ = 10.1° and 169.9° with V = −123.304 cm−1, respectively. The bound state energies up to J = 9 for Kr-NCCN are calculated based on the potential energy surface by solving the Schrodinger equation, and the microwave transition frequencies are also investigated. Finally, the calculated spectroscopic constants are obtained based on the calculated rotational energy levels. These results could provide a theoretical basis for the experimental spectra research of Kr-NCCN complex. |
| Databáze: | OpenAIRE |
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