The f[sup 3][Sigma][sub u][sup +] state of the hydrogen molecule

Journal Article · Fri Jul 01 04:00:00 EDT 1994 · Journal of Molecular Spectroscopy; (United States)

DOI:https://doi.org/10.1006/jmsp.1994.1167· OSTI ID:7005673

Kolos, W ^[1]; Rychlewski, J ^[2]

---

1. Univ. of Warsaw (Poland). Dept. of Chemistry
2. A. Mickiewicz Univ., Poznan (Poland). Dept. of Chemistry

The Born-Oppenheimer potential energy curve and the adiabatic corrections for the f[sup 3][Sigma][sub u][sup +] state of the hydrogen molecule have been calculated using explicitly correlated wavefunctions in elliptic coordinates. The calculated potential energy curve is more accurate than any previous results for this state. The energies of the vibrational levels and rotational constants for the f[sup 3][Sigma][sub u][sup +] state also have been computed. It is shown that the discrepancy between theoretical and experimental term values for H[sub 2] and D[sub 2] cannot be attributed to any known effect. The above discrepancies in T[sub v] for D[sub 2] are caused presumably by a heterogeneous nonadiabatic effect. In conclusion the authors suggest that for H[sub 2] the experimental term values for v = 0 should be revised.

• OSTI ID: 7005673
• Journal Information: Journal of Molecular Spectroscopy; (United States), Journal Name: Journal of Molecular Spectroscopy; (United States) Vol. 166:1; ISSN JMOSA3; ISSN 0022-2852
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
BORN-OPPENHEIMER APPROXIMATION
COMPARATIVE EVALUATIONS
DATA
ELEMENTS
ENERGY
ENERGY LEVELS
EVALUATION
F STATES
HYDROGEN
INFORMATION
NONMETALS
NUMERICAL DATA
POTENTIAL ENERGY
THEORETICAL DATA