Department of Physics, University College of Science, Osmania University, Hyderabad 500 007, Andhra Pradesh, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Dec;116:31-40. doi: 10.1016/j.saa.2013.06.051. Epub 2013 Jul 11.
Theoretical studies have been carried out on (+)-Varitriol using both the B3LYP/6-311+G and HF/6-311+G methods. The vibrational spectra of the title molecule have been recorded in solid state with FT-IR and Micro-Raman spectrometry. The calculated geometrical parameters of the title molecule, like bond length, bond angle and dihedral angles have been compared with the experimental data. The spectral frequencies have been calculated theoretically using both the above mentioned methods and are compared with the observed spectra. The complete vibrational assignments of wavenumbers have been made on the basis of potential energy distribution (PED). From this analysis, it is seen that the vibrational frequencies obtained from B3LYP method are in good agreement with the experiment, when compared to HF method. Nonlinear optical properties like dipole moment, hyperpolarizabilities and thermal properties like rotational constants, zero point vibrational energies are calculated. The effect of temperature on various thermodynamic properties have been calculated and reported.
采用 B3LYP/6-311+G 和 HF/6-311+G 方法对 (+)-Varitriol 进行了理论研究。采用傅里叶变换红外光谱（FT-IR）和微拉曼光谱在固态下记录了标题分子的振动光谱。将标题分子的计算几何参数（如键长、键角和二面角）与实验数据进行了比较。使用上述两种方法对光谱频率进行了理论计算，并与观察到的光谱进行了比较。根据势能分布（PED）对波数的完全振动分配进行了。从这个分析中可以看出，与 HF 方法相比，B3LYP 方法得到的振动频率与实验结果吻合较好。计算了非线性光学性质（如偶极矩、超极化率）和热学性质（如转动常数、零点振动能）。报告并计算了温度对各种热力学性质的影响。
