Error bounds for the nonrelativistic electronic ground state energy of molecular hydrogen

Andreas Mueller; Heinz Kleindienst

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Error bounds for the nonrelativistic electronic ground state energy of molecular hydrogen

机译：分子氢的非相对论电子基态能量的误差界

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摘要

Upper and lower bounds are calculated for the nonrelativistic electronic ground state energy of the ~1Σ_g~+ state of molecular hydrogen using the method of variance minimization with Hylleraas-CI functions. In order to solve the occurring new integrals centered interparticle coordinates were introduced.

机译：使用Hylleraas-CI函数的方差最小化方法，计算了分子氢〜1Σ_g〜+状态的非相对论性电子基态能量的上限和下限。为了解决新出现的积分问题，引入了以粒子为中心的中心坐标。

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《Journal of mathematical chemistry》 |1995年第3期|p.139-166|共28页
作者
Andreas Mueller; Heinz Kleindienst;
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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
中图分类化学;
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Error bounds for the nonrelativistic electronic ground state energy of molecular hydrogen

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