TY - JOUR
T1 - Non-Born-Oppenheimer calculations of the HD molecule in a strong magnetic field
AU - Adamowicz, Ludwik
AU - Tellgren, Erik I.
AU - Helgaker, Trygve
N1 - Publisher Copyright:
© 2015 Published by Elsevier B.V.
PY - 2015/10/16
Y1 - 2015/10/16
N2 - An effective variational non-Born-Oppenheimer method is applied to calculate the ground state of the HD molecule in a strong magnetic field. The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Orbital basis sets are used for the deuteron, the proton, and the electrons. Based on the calculated expectation values, it is determined that, with increasing field strength, the bond length decreases and the alignment of the molecule with the field increases.
AB - An effective variational non-Born-Oppenheimer method is applied to calculate the ground state of the HD molecule in a strong magnetic field. The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Orbital basis sets are used for the deuteron, the proton, and the electrons. Based on the calculated expectation values, it is determined that, with increasing field strength, the bond length decreases and the alignment of the molecule with the field increases.
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U2 - 10.1016/j.cplett.2015.09.051
DO - 10.1016/j.cplett.2015.09.051
M3 - Article
AN - SCOPUS:84944070896
SN - 0009-2614
VL - 639
SP - 295
EP - 299
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -