Ab initio configuration interaction determination of the overtone vibrations of methyleneimine in the region 2800–3200 cm−1
Ab initio configuration interaction determination of the overtone vibrations of methyleneimine in the region 2800–3200 cm−1
复制标题
从头算构型相互作用测定亚甲基亚胺在 2800–3200 cm−1 区域的泛音振动
DOI：
--
复制
发表时间：
1997
期刊：
影响因子：
--
通讯作者：
K. Zaki
中科院分区：
文献类型：
--
作者：
C. Pouchan;K. Zaki
从头算配置相互作用（CI）势函数计算从6-311G**的基础设置在理论的MP2水平用于计算2800和3200 cm−1之间的亚甲基亚胺CH2NH的振动能级。用变分摄动方法对迭代过程中选择的最重要的构型进行了对角化。结果与最可靠的实验值完全吻合，并预测了ν5+ν6、ν4+ν6和ν4+ν5的未观测组合。
Ab initio configuration interaction (CI) potential function calculated from a 6-311G** basis set at a MP2 level of theory is used to compute the vibrational energy levels of methyleneimine CH2NH between 2800 and 3200 cm−1. The most important configurations selected by an iterative process by means of a variational perturbational method are diagonalized. Results show a perfect agreement with the most reliable experimental values and predict the ν5+ν6, ν4+ν6, and ν4+ν5 unobserved combinations.