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

VL - 403

SP - 185

EP - 191

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -