High precision variational calculations for the Born-Oppenheimer energies of the ground state of the hydrogen molecule

The Journal of Chemical Physics
James S Sims, Stanley A Hagstrom

Abstract

Born-Oppenheimer approximation Hylleraas variational calculations with up to 7034 expansion terms are reported for the 1sigma(g)+ ground state of neutral hydrogen at various internuclear distances. The nonrelativistic energy is calculated to be -1.174 475 714 220(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, -1.174 475 714 216 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 -1.174 475 931 399(1) hartree at the equilibrium R = 1.4011 bohr distance. This result also agrees well with the best previous variational energy, -1.174 475 931 389 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 Chemist...Continue Reading

References

Jun 1, 2004·Physical Review Letters·Y P ZhangE E Eyler

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Citations

Oct 15, 2013·The Journal of Chemical Physics·Brandon W BakrKonrad Patkowski
May 2, 2009·The Journal of Chemical Physics·Krzysztof Pachucki, Jacek Komasa
Dec 6, 2006·The Journal of Chemical Physics·Krzysztof Pachucki, Jacek Komasa
May 24, 2015·The Journal of Chemical Physics·Hiroshi Nakatsuji, Hiroyuki Nakashima
Aug 3, 2010·Physical Chemistry Chemical Physics : PCCP·I Mayer, E Matito
Aug 6, 2010·Physical Chemistry Chemical Physics : PCCP·Krzysztof Pachucki, Jacek Komasa
Oct 11, 2019·Nature·Javier Argüello-LuengoJ Ignacio Cirac
Nov 10, 2018·The Journal of Chemical Physics·Saber Naserifar, William A Goddard
Nov 10, 2009·Journal of Chemical Theory and Computation·Konrad PiszczatowskiBogumil Jeziorski
Dec 31, 2011·Chemical Reviews·Christof HättigDavid P Tew
Apr 16, 2013·The Journal of Physical Chemistry. a·A V Turbiner, J C Lopez Vieyra

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