A systematic ab initio study of the group V trihalides MX3 and pentahalides MX5 (M = PBi, X = FI)
A systematic ab initio study of the group V trihalides MX3 and pentahalides MX5 (M = PBi, X = FI)
复制标题
V族三卤化物MX3和五卤化物MX5的系统从头算研究（M = PBi，X = FI）
DOI：
10.1002/jcc.540130208
复制
发表时间：
1992
影响因子：
3
通讯作者：
W. Thiel
中科院分区：
文献类型：
--
作者：
Jürgen Breidung;W. Thiel
采用有效核势和极化分裂价基组对标题化合物进行了从头计算。计算出的几何形状，振动频率，红外强度，谐波力场，偶极矩，相对能量，和障碍的伪旋转与现有的实验数据为已知的分子进行比较。对那些仍然未知的五卤化物进行了预测。确定并讨论了计算特性的趋势。
Ab initio calculations using effective core potentials and polarized split‐valence basis sets are reported for the title compounds. The calculated geometries, vibrational frequencies, infrared intensities, harmonic force fields, dipole moments, relative energies, and barriers to pseudorotation are compared with the available experimental data for the known molecules. Predictions are made for those pentahalides that are still unknown. Trends in the calculated properties are identified and discussed.