Nature of the Fine Structure of Rotational Levels of the Ground X2Σ+-State of the Radical CN
| Autor: | V. A. Terashkevich, E. A. Pazyuk |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Physics Coupling Structure (category theory) State (functional analysis) 01 natural sciences Molecular physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials 010309 optics symbols.namesake Matrix (mathematics) Excited state 0103 physical sciences symbols Molecule Hamiltonian (quantum mechanics) |
| Zdroj: | Optics and Spectroscopy. 129:12-17 |
| ISSN: | 1562-6911 0030-400X |
| Popis: | Based on non-empirical high-level quantum-chemical calculations of off-diagonal matrix elements of spin–orbital and electron-rotational coupling between the ground X2Σ+- and excited (1–4)2Π-states, it has been established that the observed regular effect of γ-doubling of the rotational levels of the X2Σ+ state is mainly determined by intra-molecular interactions with distant states (2–4)2Π. Within the nonadiabatic model of the effective radial Hamiltonian of the isolated electronic state, it was possible to construct the analytical potential of the X2Σ+ state and the corresponding function γ(R), which reproduce the frequencies of rotational and vibrational–rotational transitions (for the lowest vibrational levels ν ≤ 3) of the CN molecule at the experimental (spectroscopic) level of accuracy. |
| Databáze: | OpenAIRE |
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