GEOMETRY OF C42+ AND THE JAHN-TELLER EFFECT | Zendy

Wang Rong | Zendy; Zhu Zheng-He | Zendy; ChuanLu Yang | Zendy

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GEOMETRY OF C42+ AND THE JAHN-TELLER EFFECT

Author(s) -

Wang Rong,

Zhu Zheng-He,

ChuanLu Yang

Publication year - 2001

Publication title -

acta physica sinica

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.199

H-Index - 47

ISSN - 1000-3290

DOI - 10.7498/aps.50.1675

Subject(s) - jahn–teller effect , planar , physics , high resolution , atomic physics , crystallography , chemistry , ion , quantum mechanics , computer science , geology , computer graphics (images) , remote sensing

stable geometrical configurations of electronic states for C42+ are found with QCISD/6-311G method. These configurations are Cs,C∞v,C2v,D2h,D∞h,D4h,D2d and C3v, etc. The Jahn-Teller distortions from the configurations C42+(Td) and C42+(D4h) exist. The analysis of the relationships among these various geometrical configurations, based on the Jahn-Teller effect, vibronic interaction and the resolution of group representations, is in agreement with the calculated results. The most stable electronic state of C42+ is 3A″ of the planar Cs configuration.

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