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- W431651681 abstract "Abstract The pseudo Jahn-Teller effect (PJTE) is employed to explore the origin of the puckering structure of cyclohexasulfur (S 6 ), cyclohexaselenium (Se 6 ) and cyclohexatellurium (Te 6 ) and their nondegenerate and degenerate vibronic excited states and their planar structure instabilities have investigated. The ab initio geometry optimization and frequency calculations show that all these cyclohexahomoatomic molecules chose D 6h symmetry in the planar configuration, and according the S 6 and Se 6 experimental structure, the chair form of the molecules is stable structure. The vibronic coupling between the ground state 1 A 1g and excited state 1 B 2g is the cause of chair puckering in all these series compounds and the numerical solutions of the PJTE ( 1 A 1g + 1 B 2g )⊗ b 2g problems describe their instability. The adiabatic potential energy surfaces (APES) cross sections of low-lying electronic states along the b 2g puckering normal coordinates have calculated by the state-average complete active space self-consistent field (SA-CASSCF) method. The calculation results show that, the chair puckering instability in the S 6 from unstable planar configuration with D 6h symmetry to a stable D 3d distorted geometry, is stronger than others, whereas it is weaker in Te 6 . Additionally, coordination two canions (X = H + , He 2+ ) to the S 6 chair structure restore the planarity of S 6 puckered ring in the S 6 X 2 systems, although the D 6h symmetry in S 6 planar ring configuration changes to the C s symmetry in the systems." @default.
- W431651681 created "2016-06-24" @default.
- W431651681 creator A5013196209 @default.
- W431651681 date "2015-10-01" @default.
- W431651681 modified "2023-09-27" @default.
- W431651681 title "Pseudo Jahn-Teller origin of puckering in cyclohexahomoatomic molecules E6 (E = S, Se, Te) and restoring S6 planar ring configuration" @default.
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- W431651681 doi "https://doi.org/10.1016/j.molstruc.2015.05.029" @default.
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