Ab initio study of the Jahn-Teller distortion in the B-4(+)

作者：Yang, CL^*; Zhang, ZH; Ren, TQ; Wang, R; Zhu, ZH

来源：Journal of Molecular Structure (Theochem), 2002, 583: 63-68.

DOI：10.1016/S0166-1280(01)00801-6

• Jahn-Teller distortion
• quadratic configuration interaction with all single and double substitutions method
• harmonic frequency
• stationary point

An ab initio study of the Jahn-Teller distortion of the B-4(+) molecule is performed using quadratic configuration interaction with all single and double substitutions (QCISD) and 6-311G* basis set. For this cation, the D-2h (rectangle and rhombus), Dan, C-2v (planar and non-planar), D-infinityh structures are fully optimized and analyzed using energies, bond lengths and angles, harmonic frequencies and group theory. The results obtained predict a new minimum energy structure of B-4(+) cluster, i.e. C-2v,, configuration (non-planar) for the first time. At the same time, it is observed that the rectangle and square structures are not minima but saddle points. It is observed that Jahn-Teller distortion occurs in both B-4(+) (T-d) and B-4(+) (Dan) geometries, and the symmetries of the distortions are in agreement with the predictions of group theory. The most stable geometry of B-4(+) is D-2h (rhombus). Based on this, the dissociation energies are computed and compared with the other theoretical and experimental work.

• 出版日期2002-4-19
• 单位四川大学