电负性与若干原子结构参数的关系

本文考查了Pauling电负性与价电子静电位能的表征参数(电荷与半径比),以及内层电子分布概率密度径向衰减的表征参数R_0/r_(cov)、p(r_(cov))等的关系。求得用z~*/r_(cov)、R_0/r_(cov)等计算电负性的经验公式。在此基础上设计了新的键参数作图方法。讨论了电负性的物理意义和有关认识论的一些问题。     

THEORY OF INFRA-RED ABSORPTION OF MOLECULES

In this paper, we apply the adiabatic approximation model to the IR absorption of molecules. Expressions of the band shape functions for isothermal and isolated systems are obtained and using Einstein model we discuss the dependence of the band shape functions on temperature, normal coodinate shifts and energy.We also obtain a very simple expression of the correlation function when Svv′< 1 and discuss its effect on the band shape function.     

绝热近似模型中分子振动重新分布速率常数

本文采用林圣贤所提出的绝热近似理论,较详细地计算了不同机制所引起的速率常数。并用两种方法论证了为非康登近似所修正的Born-Oppenheimer耦合的跃迁速率常数与非谐耦合所引起的速率常数有相同的数量级。此外,本文还指出转动能级对科里奥利机制的速率常数有重要影响。     

THEORY OF INFRA-RED ABSORPTION OF MOLECULES

In this paper, we apply the adiabatic approximation model to the IR absorption of molecules. Expressions of the band shape functions for isothermal and isolated systems are obtained and using Einstein model we discuss the dependence of the band shape functions on temperature, normal coodinate shifts and energy.We also obtain a very simple expression of the correlation function when Svv ′<1 and discuss its effect on the band shape function.     

耦合振子绝热近似模型

本文在Lin的绝热近似基础上讨论了耦合振子绝热近似的有效性.运用两种不同的波函数,采用微扰论计算非谐和非绝热算符对能量的修正,其结果可以同SCF方法相比较。并且指出了绝热近似的好坏主要由耦合常数的大小决定。