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Title: Dissociation energies and potential energy functions for the ground X {sup 1}Σ{sup +} and “avoided-crossing” A {sup 1}Σ{sup +} states of NaH

Abstract

A direct-potential-fit 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 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 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 (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{sup −1} going from NaH to NaD.

Authors:
; ;  [1]
  1. 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; BORN-OPPENHEIMER APPROXIMATION; DISSOCIATION ENERGY; GROUND STATES; POTENTIAL ENERGY; SODIUM HYDRIDES

Citation Formats

Walji, Sadru-Dean, Sentjens, Katherine M., and Le Roy, Robert J. Dissociation energies and potential energy functions for the ground X {sup 1}Σ{sup +} and “avoided-crossing” A {sup 1}Σ{sup +} states of NaH. United States: N. p., 2015. Web. doi:10.1063/1.4906086.
Walji, Sadru-Dean, Sentjens, Katherine M., & Le Roy, Robert J. Dissociation energies and potential energy functions for the ground X {sup 1}Σ{sup +} and “avoided-crossing” A {sup 1}Σ{sup +} states of NaH. United States. doi:10.1063/1.4906086.
Walji, Sadru-Dean, Sentjens, Katherine M., and Le Roy, Robert J. Wed . "Dissociation energies and potential energy functions for the ground X {sup 1}Σ{sup +} and “avoided-crossing” 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 “avoided-crossing” A {sup 1}Σ{sup +} states of NaH},
author = {Walji, Sadru-Dean and Sentjens, Katherine M. and Le Roy, Robert J.},
abstractNote = {A direct-potential-fit 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 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 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 (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{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}
}