Non-Born-Oppenheimer correction to the H[sub 3][sup +] potential from experimental data

Journal Article · Fri Jul 01 00:00:00 EDT 1994 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.50.314· OSTI ID:7112340

Tennyson, J ^[1]; Polyansky, O L ^[2]

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1. Department of Physics and Astronomy, University College London, London WC1E6BT (United Kingdom)
2. Institute of Applied Physics, Russian Academy of Sciences, 46 Uljanov Street, 603600 Nizhny Novgorod (Russian Federation)

The spectrum of D[sub 3][sup +] is analyzed using a spectroscopically determined effective H[sub 3][sup +] potential [B. M. Dinelli, S. Miller, and J. Tennyson, J. Molec. Spectrosc. 163, 71 (1994)] and an accurate [ital ab] [ital initio] potential [G. C. Lie and D. Frye, J. Chem. Phys. 96, 6784 (1992)]. Calculations suggest that the major error in the potential of Lie and Frye is due to the Born-Oppenheimer approximation. D[sub 3][sup +] spectroscopic data are used to construct both Born-Oppenheimer and mass-dependent adiabatic surfaces for the H[sub 3][sup +] system by fitting only one parameter. These surfaces reproduce the fundamental rovibrational transitions of H[sub 3][sup +] and D[sub 3][sup +] to within 0.03 cm[sup [minus]1]. An accurate adiabatic surface has been determined for a polyatomic molecule.

• OSTI ID: 7112340
• Journal Information: Physical Review A; (United States), Vol. 50:1; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
DEUTERIUM IONS
POTENTIAL ENERGY
HYDROGEN IONS
BORN-OPPENHEIMER APPROXIMATION
CORRECTIONS
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
ISOTOPE EFFECTS
MOLECULAR IONS
CHARGED PARTICLES
DATA
ENERGY
INFORMATION
IONS
NUMERICAL DATA
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)