Ultra‐high accuracy calculations for hydrogen molecule and helium dimer
Ultra‐high accuracy calculations for hydrogen molecule and helium dimer
复制标题
氢分子和氦二聚体的超高精度计算
DOI：
10.1002/qua.21740
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发表时间：
2008
影响因子：
2.2
通讯作者：
K. Szalewicz
中科院分区：
文献类型：
--
作者：
W. Cencek;K. Szalewicz
计算了H2和He2在平衡核间距R处的结合能。在氦二聚体的情况下，波函数包括两个氦原子函数的乘积，占总能量的主要部分。在R=1.4Bohr时，在Born-Oppenheimer近似下，H2总能量的严格上界等于−1.174 475 714 220 363，完全基组极限估计为−1.174 475 714 220 44(6)Hartree。在R=1.4011玻尔时，相应的值分别为−1.174 475 931 400135和−1.174 475 931 400 21(6)。在R=5.6Bohr时，He2相互作用能的严格上限为−11.00035 K，−11.0006(2)K。这两个体系的结果都比文献报道的结果准确得多。#2008威利期刊公司Int J Quantum Chem，2008
Large basis sets of explicitly correlated Gaussian (ECG) functions with carefully optimized nonlinear parameters have been used to calculate the binding energies of H2 and He2 at their equilibrium internuclear distances R. In the case of the helium dimer, the wave function includes a product of two helium atom functions, which accounts for the main part of the total energy. At R = 1.4 bohr, a strict upper bound to the H2 total energy in the Born-Oppenheimer approximation is equal to −1.174 475 714 220 363 hartree and the complete basis set (CBS) limit is estimated as −1.174 475 714 220 44(6) hartree. At R = 1.4011 bohr, the corresponding values are −1.174 475 931 400 135 and −1.174 475 931 400 21(6). A strict upper bound to the interaction energy of He2 at R = 5.6 bohr is −11.00035 K and the CBS limit is −11.0006(2) K. The results for both systems are significantly more accurate than any results reported in literature. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008