H_2(X^1∑_g^+)—H_2(E^1∑_g^+)系统的相互作用

ON THE INTERACTION OF H_2 (X^1∑_g^+)——H_2(E^1∑_g^+) SYSTEM

采用显含电子对相关坐标的波函数,在微扰论的框架下计算了E^l∑_g^+态氢分子与基态氢分子取cross构型时的中长程相互作用。结果表明,该相互作用在分子间距6.5α_0附近存在着一个活化能势垒,在4.5α_0附近显示出较强的化学键行为。

A perturbative calculation for the long-range and intermediate interactions between excited state H_2(E^1∑_g^+) and ground state H_2(x^1∑_g^+) in the crossed geometry is performed by using a trial wavefunction depending on the interelectronic distance explicitly. According to the results, there is a potential energy barrier around the inter-molecular separation D = 6.5a. Inside the barrier, there shows a strong chemical bond behavior.