A CALCULATION FOR ENERGIES AND WAVEFUNCTIONS FOR STATES OF NEON WITH FULL ELECTRONIC CORRELATION ACCURACY
A CALCULATION FOR ENERGIES AND WAVEFUNCTIONS FOR STATES OF NEON WITH FULL ELECTRONIC CORRELATION ACCURACY
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DOI：
10.1098/rspa.1969.0062
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发表时间：
1969-01-01
影响因子：
--
通讯作者：
HANDY, NC
中科院分区：
文献类型：
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作者：
BOYS, SF;HANDY, NC
这里报道的氖及其正离子的波函数似乎比以前可用的任何波函数都更准确。这是因为所有电子对的完全相关性已通过最近针对具有显式电子相关性的波函数导出的特定互相关矩阵方程进行了评估。通过两次计算的能量差获得的预测氖电离势的误差约为1 kcal/mole，可以视为合理的化学精度。总相关能量的误差约为6%。人们认为，这种计算方法比以前的方法更能准确预测原子和分子系统的能量。
The wavefunctions for neon and its positive ion which are reported here appear to be more accurate than any which have previously been available. This is because full correlation for all pairs of electrons h as been evaluated by the particular transcorrelated matrix equations recently derived for wavefunctions with explicit electronic correlation. The error in the predicted ionization potential of neon obtained by the difference of the energies of the two calculations is about 1 kcal/mole, which can be regarded as reasonable chemical accuracy. The errors in the total correlation energies are about 6% . It is considered that this method of calculation shows greater possibilities for the accurate prediction of the energies of atomic and molecular systems than those previously available.