Comparative Investigation of the Structure and IR of Tetrazolate Ion with Density Functional Theory and MP2 Ab initio Methods

Abstract

Abstract: Anumber of DFTmethods were used to calculate the geometry, electronic structure, IRand thermodynamic properties of tetrazolate ion. Comparisons were made between the DFT computed results and the MP2 ab initio ones. Compared with the ab initio results, it was found that the hybrid DFT method: B3LYP, has the best performance in calculating all these properties than the other DFT methods. Therefore, it can be used for systematic investigation of tetrazole derivatives and their complexes.

Key words: Density functional theory, Ab initio, Tetrazolate ion, IR spectra, Thermodynamic properties

CLC Number:

O641

TrendMD:

CHEN Zhao-Xu, XIAO He-Ming . Comparative Investigation of the Structure and IR of Tetrazolate Ion with Density Functional Theory and MP2 Ab initio Methods[J]. Chem. J. Chinese Universities, 1999, 20(5): 782.

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Comparative Investigation of the Structure and IR of Tetrazolate Ion with Density Functional Theory and MP2 Ab initio Methods

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