Open AccessGEOMETRY OF C42+ AND THE JAHN-TELLER EFFECT
Author(s) -
Rong Wang,
Zhu Zheng-He,
ChuanLu Yang
Publication year - 2001
Publication title -
wuli xuebao
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.