Dissociation energies and potential energy functions for the ground X 1Σ+ and “avoided-crossing” A 1Σ+ states of NaH
- 1. Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1 (Canada)
Description
A direct-potential-fit analysis of all accessible data for the A 1Σ+ − X 1Σ+ system of NaH and NaD is used to determine analytic potential energy functions incorporating the correct theoretically predicted long-range behaviour. These potentials represent all of the data (on average) within the experimental uncertainties and yield an improved estimate for the ground-state NaH well depth of De = 15797.4 (±4.3) cm−1, which is ∼20 cm−1 smaller than the best previous estimate. The present analysis also yields the first empirical determination of centrifugal (non-adiabatic) and potential-energy (adiabatic) Born-Oppenheimer breakdown correction functions for this system, with the latter showing that the A-state electronic isotope shift is −1.1(±0.6) cm−1 going from NaH to NaD
Additional details
Identifiers
- DOI
- 10.1063/1.4906086;
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 142
- Journal Issue
- 4
- Journal Page Range
- p. 044305-044305.11
- ISSN
- 0021-9606
- CODEN
- JCPSA6
INIS
- Country of Publication
- United States
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 46116133
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- BORN-OPPENHEIMER APPROXIMATION; DISSOCIATION ENERGY; GROUND STATES; POTENTIAL ENERGY; SODIUM HYDRIDES
- Descriptors DEC
- ALKALI METAL COMPOUNDS; APPROXIMATIONS; CALCULATION METHODS; ENERGY; ENERGY LEVELS; HYDRIDES; HYDROGEN COMPOUNDS; SODIUM COMPOUNDS
Optional Information
- Notes
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