（e^{+}- H_{2}）散射变分计算中精确目标波函数的重要性
The importance of an accurate target wave function in variational calculations for (e^{+}-H_{2}) scattering
摘要：
本文用复Kohn方法计算了正电子与氢分子弹性散射的相移变分值和湮没参数Z_{eff}。我们的结果是敏感的波函数代表目标氢分子的准确性的微小变化。我们已经开发了一个系统的方法来证明，在低正电子能量，有特定形式的科恩试验波函数的变分计算的结果是不可靠的，即使当目标波函数占高达96.8%的相关能量的H_{2}。我们发现，可靠的结果可以恢复，如果我们的计算扩展到承认更复杂的目标波函数占99.7%的相关能量。剩余的理论和实验之间的差异进行了简要讨论。
英文摘要：
Using the complex Kohn method, we have calculated variational values of phase shifts and the annihilation parameter, Z_{eff}, for the elastic scattering of positrons by molecular hydrogen. Our results are sensitive to small changes in the accuracy of the wave function representing the target hydrogen molecule. We have developed a systematic approach to demonstrate that, at low positron energies, there are particular forms of the Kohn trial wave function for which the results of variational calculations are not reliable, even when the target wave function accounts for as much as 96.8% of the correlation energy of H_{2}. We find that reliable results can be recovered if our calculations are extended to admit more sophisticated target wave functions accounting for 99.7% of the correlation energy. Remaining discrepancies between theory and experiment are briefly discussed.
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