Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree-Fock calculations

被引：40

作者：

Atalay, Y ^{[1
]}

Avci, D ^{[1
]}

Basoglu, A ^{[1
]}

Okur, I ^{[1
]}

机构：

[1] Sakarya Univ Fen, Edebiyat Fak Fizik Bolumu, TR-54100 Sakarya, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 713卷 / 1-3期

关键词：

melamine diborate; IR spectrum; DFT; HF; vibrational assignment; triazine ring;

D O I：

10.1016/j.theochem.2004.09.044

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The molecular geometry-and vibrational frequencies of melamine diborate in the ground state have been calculated using the Hartree-Fock and density functional methods (B3LYP) with 6-31G(d) basis set. The optimized geometric band lengths and bond angles obtained by using HF and DFT (B3LYP) show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of melamine diborate with calculated results by density functional B3LYP and Hatree-Fock methods indicates that B3LYP is superior to the scaled Hatree-Fock approach for molecular vibrational problems. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：21 / 26

页数：6

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