TY - JOUR
T1 - Molecular structure in non-Born-Oppenheimer quantum mechanics
AU - Cafiero, Mauricio
AU - Adamowicz, Ludwik
N1 - Funding Information:
We would like to thank Sergiy Bubin for helpful discussion. M. Cafiero would like to thank the Sloan Foundation for support.
PY - 2004/3/21
Y1 - 2004/3/21
N2 - We present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: H3+ and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined.
AB - We present the first fully non-Born-Oppenheimer (BO) calculations of the wave function of a molecule with more than two atoms: H3+ and its isotopomers. We also calculate expectation values of the internuclear distances (i.e., the molecular geometry). Since the operators representing the internuclear distances do not commute with the internal non-BO Hamiltonian, the only information that can be acquired from the wave function are the average values of bond distances and for each subset of identical nuclei in the system only one unique interparticle distance can be determined.
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U2 - 10.1016/j.cplett.2004.02.006
DO - 10.1016/j.cplett.2004.02.006
M3 - Article
AN - SCOPUS:1542301526
VL - 387
SP - 136
EP - 141
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -