期刊
JOURNAL OF CHEMICAL PHYSICS
卷 124, 期 9, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.2173250
关键词
-
资金
- National Science Foundation [EIA-0116050]
Born-Oppenheimer approximation Hylleraas variational calculations with up to 7034 expansion terms are reported for the (1)Sigma(+)(g) ground state of neutral hydrogen at various internuclear distances. The nonrelativistic energy is calculated to be -1.174475714220(1) hartree at R = 1.4 bohr, which is four orders of magnitude better than the best previous Hylleraas calculation, that of Wolniewicz [J. Chem. Phys. 103, 1792 (1995)]. This result agrees well with the best previous variational energy, -1.174475714216 hartree, of Cencek (personal communication), obtained using explicitly correlated Gaussians (ECGs) [Cencek and Rychlewski, J. Chem. Phys. 98, 1252 (1993); Cencek et al., ibid. 95, 2572 (1995); Rychlewski, Adv. Quantum Chem. 31, 173 (1998)]. The uncertainty in our result is also discussed. The nonrelativistic energy is calculated to be -1.174475931399(1) hartree at the equilibrium R = 1.4011 bohr distance. This result also agrees well with the best previous variational energy, -1.174475931389 hartree, of Cencek and Rychlewski [Rychlewski, Handbook of Molecular Physics and Quantum Chemistry, edited by S. Wilson (Wiley, New York, 2003), Vol. 2, pp. 199-218; Rychlewski, Explicitly Correlated Wave Functions in Chemistry and Physics Theory and Applications, edited by J. Rychlewski (Kluwer Academic, Dordrecht, 2003), pp. 91-147.], obtained using ECGs. (C) 2006 American Institute of Physics.
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