The Energy of the Triatomic Hydrogen Molecule and Ion, V
The Energy of the Triatomic Hydrogen Molecule and Ion, V
复制标题
DOI：
10.1063/1.1750173
复制
发表时间：
1938-12
影响因子：
4.4
通讯作者：
J. Hirschfelder
中科院分区：
文献类型：
--
作者：
J. Hirschfelder
在以前的文献中，H3和H3+的能量都是用线性组态的变分方法得到的。在这种处理中，我们能够用微分分析器计算非线性组态的困难的三个中心积分，并计算H3和H3+的能量作为原子核之间夹角的函数。除了考虑基态外，还考虑了激发态。计算等边三角形的能量值的直接比较表明，分子轨道近似方法不如同极键函数方法。对于线性构型，三原子氢分子的能量最低。用变分方法计算的夹角与按Eyring半经验格式计算的夹角关系符合得很好。根据Jahn和Teller的定理，等边三角形的能量不可能存在最小值，因为这里最低的电子态是双重简并的。三原子氢离子，H3+，我..。
In previous papers, the energy of H3 and of H3+ has been obtained by the variational method for linear configurations. In this treatment we are able to evaluate the difficult three center integrals for nonlinear configurations with the aid of the differential analyzer and to compute the energy of H3 and of H3+ as a function of the angle between the nuclei. The excited states as well as the ground states are considered. Direct comparison of calculated energy values for the equilateral triangle show that the molecular orbital approximation is inferior to the method of homopolar bond functions. The triatomic hydrogen molecule has its lowest energy for linear configurations. The angle dependence calculated by the variational method agrees well with that calculated on the basis of the Eyring semi‐empirical scheme. By the theorem of Jahn and Teller there could not be a minimum in the energy for the equilateral triangle, as here the lowest electronic state is doubly degenerate. The triatomic hydrogen ion, H3+, i...