Ab initio theoretical study of mixed cluster AlCB

Abstract

By using ab initio and analytic energy gradient method, 11 optimized electronic states of AlCB, AlBC, BAlC in six geometric configurstions are determined at all electron UHF(RHF)/6-31G^* level, their singles and doubles CI(CISD) energies are also obtained. The stabilities for the states of AlCB have been investigated based on the vibrational analysis, binding energy and fragmentation energy. The fragmentations of various states (fragmentation product AlB, AlC, BC diatomic clusters and Al,B,C free atoms) of AlBC, AlCB, BAlC are disscused in detail.

Key words: ELECTRONIC STATES, AB INITIO CALCULATION, FLUTTER ANALYSIS, BINDING ENERGY

CLC Number:

O641

Cite this article

LI GUANGPING;TIAN ANMIN;YAN GUOSEN. Ab initio theoretical study of mixed cluster AlCB[J]. Acta Chimica Sinica, 1995, 53(4): 332-335.

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AlCB原子簇的从头算研究