Comparision of Molecular Geometry Based On Ab Initio (HF) and DFT (B3LYP) and Thermodynamic Parameters of 2-Amino- 4-Methoxy-6-Methyl Pyrimidine

L. Kumar, J. Chaudhary
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Abstract

Theoretical geometric parameters (bond lengths, bond angles and dihedral angle ) were calculated using ab initio Hartree Fock (HF) and density functional B3LYP method with 6-31+G (d, p) and 6-31++G(d,p) basis set. Thermodynamic parameters such as total energy,zero-point energy, rotational constants dipole moment, thermal energy, specific heat and entropy of 2-amino-4-methoxy-6-methyl pyrimidine are calculated. The plots of thermodynamic parameters have been given in following paper.
基于从头算(HF)和DFT (B3LYP)的2-氨基- 4-甲氧基-6-甲基嘧啶分子几何及热力学参数比较
以6-31+G (d,p)和6-31++G(d,p)为基集,采用从头算Hartree Fock (HF)和密度泛函B3LYP方法计算理论几何参数(键长、键角和二面角)。计算了2-氨基-4-甲氧基-6-甲基嘧啶的总能、零点能、转动常数偶极矩、热能、比热和熵等热力学参数。下文中给出了热力学参数图。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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