High precision variational calculations for H+2
نویسندگان
چکیده
منابع مشابه
High precision variational calculations for the Born-Oppenheimer energies of the ground state of the hydrogen molecule.
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...
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The most difficult integral arising in Hylleraas-configuration interaction (Hy-CI) calculations, the three-electron triangle integral, is discussed. We focus on recursive techniques at both the double precision and quadruple precision level of accuracy while trying to minimize the use of higher precision arithmetic. Also, we investigate the use of series acceleration to overcome problems of slo...
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In this paper, at first we have formulated the lowest order constrained variational method for the relativistic case of an interacting fermion system at finite temperature. Then we have used this formalism to calculate some thermodynamic properties of liquid in the relativistic regime. The results show that the difference between total energies of relativistic and non-relativistic cases of liqu...
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متن کاملReduced dimension rovibrational variational calculations
Citation Changala, P. Bryan, Joshua H. Baraban, John F. Stanton, Anthony J. Merer, and Robert W. Field. “Reduced Dimension Rovibrational Variational Calculations of the S[subscript 1] State of C[subscript 2]H[subscript 2]. II. The S[subscript 1] Rovibrational Manifold and the Effects of Isomerization.” The Journal of Chemical Physics 140, no. 2 (January 14, 2014): 024313. © 2014 AIP Publishing LLC
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ژورنال
عنوان ژورنال: Journal of Physics B: Atomic, Molecular and Optical Physics
سال: 2004
ISSN: 0953-4075,1361-6455
DOI: 10.1088/0953-4075/37/12/004