用局域模型研究分子局域模振动态的振转光谱

A LOCAL MODE APPROACH TO MOLECULAR VIBRATION ROTATION SPECTROSCOPY OF LOCAL MODE VIBRATIONAL STATES

利用描述伸缩振动泛频态的两种模型———ＮＭＤＤ简正模型和ＨＣＡＯ局域模型的波函数的等价关系，发展了用局域模型波函数求振转参数有效值的方法，并用这个方法推出ＸＨｎ型（ｎ＝２，３，４）分子局域模振动态的有效振转参数在局域模极限下满足改进的“α关系”．

We have developed a method to evaluate the effective vibration rotation parameter using the wavefunction from the local mode model, on the basis of the wavefunction equivalence of the two models describing the stretching overtone——the NMDD normal mode model and HCAO local mode model. By using this approach, an improved “α relation” is derived, which exists among the effective vibration rotation parameters of local mode vibrational state at the local mode limit.