TY - JOUR
T1 - Nucleus-nucleus correlation function in non-Born-Oppenheimer molecular calculations
T2 - Vibrationally excited states of HD+
AU - Bubin, Sergiy
AU - Adamowicz, Ludwik
PY - 2005/2/14
Y1 - 2005/2/14
N2 - In the present work, we studied HD+ (dpe) molecular ion in the framework of variational method without assuming the Born-Oppenheimer approximation. The non-adiabatic wave function was expanded in terms of explicitly correlated Gaussian basis functions. An algorithm for calculating the nucleus-nucleus correlation function (i.e., the probability density of one nucleus in the reference frame where the other one is at the origin) was derived, implemented, and used to depict all bound states of HD+ with zero rotational energy.
AB - In the present work, we studied HD+ (dpe) molecular ion in the framework of variational method without assuming the Born-Oppenheimer approximation. The non-adiabatic wave function was expanded in terms of explicitly correlated Gaussian basis functions. An algorithm for calculating the nucleus-nucleus correlation function (i.e., the probability density of one nucleus in the reference frame where the other one is at the origin) was derived, implemented, and used to depict all bound states of HD+ with zero rotational energy.
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U2 - 10.1016/j.cplett.2005.01.009
DO - 10.1016/j.cplett.2005.01.009
M3 - Article
AN - SCOPUS:12844262917
SN - 0009-2614
VL - 403
SP - 185
EP - 191
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -