Ab Initio Study of B4C2, B2C4 Clusters

Abstract

Abstract: Various possible geometric configurations of B.C,, B₂C₄ clusters were studied byusing quantum--chemical ah initio method, and their vibrational spectra were calculated.Thestable configurations of B₂C₄ are linear or planar; while those of B₄C₂ are linear, planar orthree-dimensional.Therefore, B.C, is similar to B₆, B₂C₄ is similar to C₆. It is an importanteffect of stability that B₄C₂ and B2C₄ have B-Cand C-Cmultiple-bond, and a strongconjugated effect.

Key words: B₄C₂ cluster, B₂C₄ cluster, Geometric configuration, Electronic structure, Vibrational spectra

CLC Number:

O643

TrendMD:

GE Mao-Fa, HUANG Xu-Ri, FENG Ji-Kang, YANG Cheng, SUN Chia-Chong. Ab Initio Study of B₄C₂, B₂C₄ Clusters[J]. Chem. J. Chinese Universities, 1997, 18(11): 1838.

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Ab Initio Study of B₄C₂, B₂C₄ Clusters

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