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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El∑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6.5α0附近存在着一个活化能势垒,在4.5α0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 H2(E1∑g+) and ground state H2(X1∑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 = 6.5α0. Inside the barrier, there shows a strong chemical bond behavior.
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