Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides.
Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydrides.
复制标题
对碱土金属氢化物的振动模式进行准确的从头计算。
DOI：
10.1039/b508779a
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
G. Rauhut
中科院分区：
文献类型：
--
作者：
T. Hrenar;H. Werner;G. Rauhut
本文用基于精确势能面的振动构型相互作用计算方法研究了碱土金属配合物（BeH_2，MgH_2，CaH_2）及其二聚体HX（H）_2XH的基模。从基体分离和气相测量获得的实验数据的比较，并发现该协议是优秀的单体，但二聚体差。此外，还预测了许多尚未被实验检测到的基本带。
The fundamental modes of the alkaline earth metal hydrides (BeH2, MgH2, CaH2) and their dimers, HX(H)2XH, have been studied by vibrational configuration-interaction calculations based on very accurate potential energy surfaces. Comparison with experimental data obtained from matrix isolation and gas phase measurements is provided and the agreement was found to be excellent for the monomers but poor for the dimers. In addition, many fundamental bands are predicted which have not yet been detected experimentally.