Studies on the Structure and Stability of (ClAlNH)n Cluster Series

Abstract

Abstract: The optimized geometries, electric states and infrared spectra of (ClAlNH)_n(n=1—10) clusters were investigated using ab initio method with HF/6-31G^* level and density function theory (DFT) with B3LYP/6-31G^* level. The polyreaction processes of oligomerization (ClAlNH)_m(m/n)(ClAlNH)_n were discussed. It is shown that the ground state geometric structures of (ClAlNH)_n(n=1—10) clusters are C_s(n=1), D_2h(n=2), D_3h(n=3), T_d(n=4), C_s(n=5), D_3d(n=6), C_s(n=7), S₄(n=8), D_3h(n=9) and C_2h(n=10) symmetry at all levels of theory, respectively. The stability of (ClAlNH)_n clusters with n of even mumber(n=2, 4, 6, 8, 10) is higher than that with n of odd number(n=1, 3, 5, 7, 9).

Key words: Density function theory(DFT), (ClAlNH)_n cluster, Geometric configuration, Infrared spectrum, Chemical thermodynamics

CLC Number:

O641.22

TrendMD:

WU Hai-Shun, XU Xiao-Hong, ZHANG Cong-Jie, JIN Zhi-Hao . Studies on the Structure and Stability of (ClAlNH)_n Cluster Series[J]. Chem. J. Chinese Universities, 2002, 23(3): 422.

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Studies on the Structure and Stability of (ClAlNH)_n Cluster Series

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