TY - JOUR
T1 - Experimental Born-Oppenheimer potential for the X1Σ+ ground state of HeH+
T2 - Comparison with the ab initio potential
AU - Coxon, John A.
AU - Hajigeorgiou, Photos G.
PY - 1999
Y1 - 1999
N2 - All literature on vibration-rotational and pure rotational transition energies for the X1Σ+ state of 4HeH+ , 3HeH+, 4HeD+, and 3HeD+ have been employed in a direct least-squares fit of the radially dependent Hamiltonian. The Born-Oppenheimer potential is represented by a modified Lennard-Jones function that provides for correct behavior in the near dissociation long-range region. Only 19 adjustable parameters were required to represent the 166 measured transition energies, which are reproduced al most to withi n the measurement accuracies. The fitted potential and Born-Oppenheimer breakdown functions are shown to be in good agreement with the results of ab initio calculations. The results are used to obtain high-order centrifugal distortion constants as well as level widths for quasi-bound levels.
AB - All literature on vibration-rotational and pure rotational transition energies for the X1Σ+ state of 4HeH+ , 3HeH+, 4HeD+, and 3HeD+ have been employed in a direct least-squares fit of the radially dependent Hamiltonian. The Born-Oppenheimer potential is represented by a modified Lennard-Jones function that provides for correct behavior in the near dissociation long-range region. Only 19 adjustable parameters were required to represent the 166 measured transition energies, which are reproduced al most to withi n the measurement accuracies. The fitted potential and Born-Oppenheimer breakdown functions are shown to be in good agreement with the results of ab initio calculations. The results are used to obtain high-order centrifugal distortion constants as well as level widths for quasi-bound levels.
UR - http://www.scopus.com/inward/record.url?scp=0001468101&partnerID=8YFLogxK
M3 - Review article
AN - SCOPUS:0001468101
SN - 0022-2852
VL - 193
SP - 306
EP - 318
JO - Journal of Molecular Spectroscopy
JF - Journal of Molecular Spectroscopy
IS - 2
ER -