| Symmetry breaking in the linear configurations of SX2 (X=F, Cl, Br, I): Pseudo-Jahn-Teller effect parameters, hardness and electronegativity |
| کد مقاله : 1210-PHYCHEM23 (R1) |
| نویسندگان |
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علی اسماعیلی * آموزش و پرورش/استان مرکزی/محلات |
| چکیده مقاله |
| The instability of the curved structure in SX2(X=F,Cl,Br,I) molecules due to the pseudo Jahn-Teller effect(PJTE) was investigated as an original PJTE study, which were bent in the ground state and linear in their first excited state.The effective parameters in vibronic coupling between reference states [HOMO(Πu)→ LUMO(Ʃg)] have been investigated in linear structures(D∞h).Calculations at the B3LYP/Def2-TZVPP level of theory produced the structural parameters, corrected electronic energies, electro negativity and hardness.The natural bond orbital (NBO)interpretation is associated with [Lp(3)X →σ*(1)S-X] to obtain stabilization energy (E(2)),vibronic coupling constant(Fij) and energy gaps between reference states(Δ). |
| کلیدواژه ها |
| Pseudo-Jahn-Teller effect,vibronic coupling constant, The natural bond orbital, Stabilization energy |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |