Smeyers YG, Villa M, Senent M
Instituto de Estructura de la Materia, C.S.I.C., calle Serrano, n degrees123, Madrid, E-28006, Spain
J Mol Spectrosc. 1998 Oct;191(2):232-238. doi: 10.1006/jmsp.1998.7626.
The infrared band structure for the methyl torsion and amine hydrogen symmetric wagging in methylamine is calculated by ab initio procedures. The influence of the amine hydrogen symmetric bending on the wagging spectrum is considered explicitly. For this purpose, the potential energy surfaces and kinetic parameters were determined at the RHF/MP2 level with the 6-311G++(3df, 3dp) basis set. The numerical results were fitted to symmetry adapted functional forms. The Schrödinger equations for the nuclear motions were solved by expanding the solutions into products of trigonometric functions. The band frequencies and intensities were calculated from the energy levels, the vibrational functions, and the electric dipole moment variations. The calculated spectra were compared with the available experimental data. It was found that the torsional splittings and frequencies are relatively well reproduced, whereas the wagging and bending frequencies are slightly too high. Copyright 1998 Academic Press.
通过从头算程序计算了甲胺中甲基扭转和胺氢对称摇摆的红外能带结构。明确考虑了胺氢对称弯曲对摇摆光谱的影响。为此，在RHF/MP2水平上使用6-311G++(3df, 3dp)基组确定了势能面和动力学参数。将数值结果拟合为对称适配的函数形式。通过将解展开为三角函数的乘积来求解核运动的薛定谔方程。根据能级、振动函数和电偶极矩变化计算能带频率和强度。将计算得到的光谱与现有的实验数据进行了比较。发现扭转分裂和频率得到了较好的再现，而摇摆和弯曲频率略高。版权所有1998年学术出版社。
