New Born-Oppenheimer potential energy curve and vibrational energies for the electronic ground state of the hydrogen molecule

Journal Article · Sat Mar 15 04:00:00 EST 1986 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.450258· OSTI ID:6101806

Kolos, W; Szalewicz, K; Monkhorst, H J

The Born--Oppenheimer potential energy curve for the electronic ground state of the hydrogen molecule has been computed for internuclear distances 0.2< or =R< or =12.0 bohr. At all R the energies are lower than any previously reported values. At the equilibrium distance the improvement is negligible; its largest value, 0.47 cm/sup -1/, has been obtained for R = 2.4 bohr. Vibrational energies have been computed for all isotopic species using the new potential energy curve. For H/sub 2/, HD, and D/sub 2/ the recent nonadiabatic corrections of Wolniewicz have been included. The resulting dissociation energies of H/sub 2/ and HD agree with the experimental values within the experimental error limits; for D/sub 2/ the discrepancy amounts to 0.6 +- 0.3 cm/sup -1/.

• Research Organization: Quantum Theory Project, Departments of Physics and Chemistry, University of Florida, Gainesville, Florida, 32611; Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland
• OSTI ID: 6101806
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 84:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular &amp; Chemical Physics-- Atomic &amp; Molecular Properties &amp; Theory
74 ATOMIC AND MOLECULAR PHYSICS
BORN-OPPENHEIMER APPROXIMATION
DISSOCIATION ENERGY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
GROUND STATES
HYDROGEN
NONMETALS
POTENTIAL ENERGY
VIBRATIONAL STATES