Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method

被引：0

作者：

M. K. Sarvendra Kumar

机构：

[1] Neelkanth Institute of Engireering & Technology,

[2] Amity University,undefined

[3] D.N. (P.G.) College,undefined

来源：

Russian Journal of Physical Chemistry B | 2021年 / 15卷

关键词：

FTIR; FT-Raman; DFT-calculations; hyperpolarizability; HOMO; LUMO; Duroquinone;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

引用

页码：S22 / S31

共 71 条

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