TY - JOUR
T1 - Non-Born-Oppenheimer calculations of the rovibrational spectrum of H2excited to the second rotational level
AU - Jones, Keith
AU - Formanek, Martin
AU - Adamowicz, Ludwik
N1 - Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2017
Y1 - 2017
N2 - Quantum mechanical, non-relativistic, non-Born-Oppenheimer (non-BO) calculations are performed for the rovibrational spectrum of H2excited to the second rotational level. The non-BO wave functions of the considered states are expanded in terms of all-particle explicitly correlated Gaussian functions. The dissociation energies and rovibrational transition energies are calculated and compared with experimental values and values obtained in calculations performed by others. The average interparticle distances are calculated and compared with the corresponding values for HD. They show that H2is a more “diffuse molecule”. The nuclear-nuclear correlation functions are calculated and plotted to visualize the “non-BO molecular structure” of H2.
AB - Quantum mechanical, non-relativistic, non-Born-Oppenheimer (non-BO) calculations are performed for the rovibrational spectrum of H2excited to the second rotational level. The non-BO wave functions of the considered states are expanded in terms of all-particle explicitly correlated Gaussian functions. The dissociation energies and rovibrational transition energies are calculated and compared with experimental values and values obtained in calculations performed by others. The average interparticle distances are calculated and compared with the corresponding values for HD. They show that H2is a more “diffuse molecule”. The nuclear-nuclear correlation functions are calculated and plotted to visualize the “non-BO molecular structure” of H2.
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U2 - 10.1016/j.cplett.2016.12.049
DO - 10.1016/j.cplett.2016.12.049
M3 - Article
AN - SCOPUS:85007087093
SN - 0009-2614
VL - 669
SP - 188
EP - 191
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -