| Quantum Chemical study of the Jahn – Teller Effect on the Distortions of XO2 (X = O, S, Se, Te) Systems |
| کد مقاله : 1209-PHYCHEM23 |
| نویسندگان |
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علی اسماعیلی * آموزش و پرورش/استان مرکزی/محلات |
| چکیده مقاله |
| Preliminary researches provided essential information about the optimized configuration of triatomic XO2 (X = O, S, Se, Te) systems, which were bent in the ground state and linear in their first excited state. The Jahn-Teller effects including the Jahn-Teller (JTE), the Renner-Teller effect (RTE), and the pseudo Jahn–Teller effect (PJTE) are parts of the most important reasons for structural distortion in the high–symmetry configurations for each molecular system. This study purpose was to investigate the dependence between PJT parameters including the vibronic coupling constant values (F), energy gap between reference states (Δ), and initial force constant (K0). |
| کلیدواژه ها |
| the Jahn-Teller effect, vibronic interactions, Ab initio, Quantum, symmetry breaking |
| وضعیت: پذیرفته شده برای ارائه شفاهی |