水分子的振动高激发态理论研究

THEORETICAL STUDY OF THE HIGHLY EXCITED VIBRATIONAL STATES FOR WATER MOLECULE

本文报道了Ｈ２Ｏ分子振动高激发态的能级和波函数的变分计算结果．通过计算与观测数据的比较，逐一检验了Ｈ２Ｏ分子势能面的质量．结果表明：ＸＹ、ＪＴＴ、Ｊ、ＰＴ的势能面均能较准确地描述Ｈ２Ｏ分子的振动高激发态，其中ＸＹ的势能面更准确．在此基础上，仔细研究了Ｈ２Ｏ分子的振动高出发态．发现在（０，８，０）和（１，７，０）态之间发生了强烈的Ｆｅｒｍｉ共振和局域模振动激发态［ｎ，１］±Ｏ中出现由正则模向局域模的转变．

This paper reports the calculated results of the highly excited vibrational state for water molecule.The potential energy surface has been tested through the comparison between the calculated and observed vibrational energy levels. This fact has shown that four potential energy surfaces can give good agreement with the observed vibrational energy levels of the highly excited states. On the basis of the potential energy surface, the highly excited vibrational states of the H2O molecule have been investigated and found the effect of the Fermi resonanceof the (0, 8, 0) and (1, 7, 0) vibrational states aad the transition in the local mode pair states [n, 1]± O from thenormal to the local mode.