Kim Hae-Won, Patel Mitalben K, Zeroka Daniel
Department of Chemistry, Penn State Abington College, 1600 Woodland Road, Abington, PA 19001, USA.
Spectrochim Acta A Mol Biomol Spectrosc. 2009 Aug 15;73(4):730-7. doi: 10.1016/j.saa.2009.03.010. Epub 2009 Mar 28.
The vibrational frequencies, normal mode assignments and the internal-rotation and inversion potential energy surfaces of methylarsine and methylstibine are reported. The potential energy distribution (PED) for each frequency is found using Kim's Correspondence Rules of unified group theory and the program MOLVIB. The predominant motion of each PED is used to name the corresponding vibrational frequency. We also report the infrared spectra prediction of deuterated isotopomers. Our predicted infrared spectra show good agreement with experiment. In the potential energy surfaces of both molecules, there are three minimum energy states; and three first-order internal-rotation, six first-order inversion, and six second-order inversion transition-states. Calculations are performed at the HF, DFT/B3LYP, and MP2 levels of theory using GAUSSIAN 03 quantum chemistry code. The 6-311G** basis set is used for methylarsine and the CEP-121G basis set is used for methylstibine.
报道了甲胂和甲锑的振动频率、简正模式归属以及内旋转和反转势能面。利用统一群论的金氏对应规则和程序MOLVIB确定每个频率的势能分布（PED）。根据每个PED的主要运动来命名相应的振动频率。我们还报道了氘代同位素体的红外光谱预测。我们预测的红外光谱与实验结果吻合良好。在这两种分子的势能面中，有三个最低能量态；以及三个一级内旋转、六个一级反转和六个二级反转过渡态。使用GAUSSIAN 03量子化学代码在HF、DFT/B3LYP和MP2理论水平上进行计算。甲胂使用6-311G**基组，甲锑使用CEP-121G基组。
