Dissociation energies and potential energy functions for the ground X {sup 1}Σ{sup +} and “avoidedcrossing” A {sup 1}Σ{sup +} states of NaH
Abstract
A directpotentialfit analysis of all accessible data for the A {sup 1}Σ{sup +} − X {sup 1}Σ{sup +} system of NaH and NaD is used to determine analytic potential energy functions incorporating the correct theoretically predicted longrange behaviour. These potentials represent all of the data (on average) within the experimental uncertainties and yield an improved estimate for the groundstate NaH well depth of D{sub e} = 15797.4 (±4.3) cm{sup −1}, which is ∼20 cm{sup −1} smaller than the best previous estimate. The present analysis also yields the first empirical determination of centrifugal (nonadiabatic) and potentialenergy (adiabatic) BornOppenheimer breakdown correction functions for this system, with the latter showing that the Astate electronic isotope shift is −1.1(±0.6) cm{sup −1} going from NaH to NaD.
 Authors:
 Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1 (Canada)
 Publication Date:
 OSTI Identifier:
 22410270
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 74 ATOMIC AND MOLECULAR PHYSICS; BORNOPPENHEIMER APPROXIMATION; DISSOCIATION ENERGY; GROUND STATES; POTENTIAL ENERGY; SODIUM HYDRIDES
Citation Formats
Walji, SadruDean, Sentjens, Katherine M., and Le Roy, Robert J.. Dissociation energies and potential energy functions for the ground X {sup 1}Σ{sup +} and “avoidedcrossing” A {sup 1}Σ{sup +} states of NaH. United States: N. p., 2015.
Web. doi:10.1063/1.4906086.
Walji, SadruDean, Sentjens, Katherine M., & Le Roy, Robert J.. Dissociation energies and potential energy functions for the ground X {sup 1}Σ{sup +} and “avoidedcrossing” A {sup 1}Σ{sup +} states of NaH. United States. doi:10.1063/1.4906086.
Walji, SadruDean, Sentjens, Katherine M., and Le Roy, Robert J.. Wed .
"Dissociation energies and potential energy functions for the ground X {sup 1}Σ{sup +} and “avoidedcrossing” A {sup 1}Σ{sup +} states of NaH". United States.
doi:10.1063/1.4906086.
@article{osti_22410270,
title = {Dissociation energies and potential energy functions for the ground X {sup 1}Σ{sup +} and “avoidedcrossing” A {sup 1}Σ{sup +} states of NaH},
author = {Walji, SadruDean and Sentjens, Katherine M. and Le Roy, Robert J.},
abstractNote = {A directpotentialfit analysis of all accessible data for the A {sup 1}Σ{sup +} − X {sup 1}Σ{sup +} system of NaH and NaD is used to determine analytic potential energy functions incorporating the correct theoretically predicted longrange behaviour. These potentials represent all of the data (on average) within the experimental uncertainties and yield an improved estimate for the groundstate NaH well depth of D{sub e} = 15797.4 (±4.3) cm{sup −1}, which is ∼20 cm{sup −1} smaller than the best previous estimate. The present analysis also yields the first empirical determination of centrifugal (nonadiabatic) and potentialenergy (adiabatic) BornOppenheimer breakdown correction functions for this system, with the latter showing that the Astate electronic isotope shift is −1.1(±0.6) cm{sup −1} going from NaH to NaD.},
doi = {10.1063/1.4906086},
journal = {Journal of Chemical Physics},
number = 4,
volume = 142,
place = {United States},
year = {Wed Jan 28 00:00:00 EST 2015},
month = {Wed Jan 28 00:00:00 EST 2015}
}

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