Abstract
Very accurate, rigorous, variational, non-Born-Oppenheimer (non-BO) calculations have been performed for the fully symmetric, bound states of the LiH + ion. These states correspond to the ground and excited vibrational states of LiH + in the ground 2∑ + electronic state. The non-BO wave functions of the states have been expanded in terms of spherical N-particle explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance and 5600 Gaussians were used for each state. The calculations that, to our knowledge, are the most accurate ever performed for a diatomic system with three electrons have yielded six bound states. Average interparticle distances and nucleus-nucleus correlation function plots are presented.
| Original language | English |
|---|---|
| Article number | 064309 |
| Journal | Journal of Chemical Physics |
| Volume | 125 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2006 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Non-Born-Oppenheimer variational calculation of the ground-state vibrational spectrum of LiH + . / Bubin, Sergiy; Adamowicz, Ludwik.
In: Journal of Chemical Physics, Vol. 125, No. 6, 064309, 2006.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Non-Born-Oppenheimer variational calculation of the ground-state vibrational spectrum of LiH +
AU - Bubin, Sergiy
AU - Adamowicz, Ludwik
PY - 2006
Y1 - 2006
N2 - Very accurate, rigorous, variational, non-Born-Oppenheimer (non-BO) calculations have been performed for the fully symmetric, bound states of the LiH + ion. These states correspond to the ground and excited vibrational states of LiH + in the ground 2∑ + electronic state. The non-BO wave functions of the states have been expanded in terms of spherical N-particle explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance and 5600 Gaussians were used for each state. The calculations that, to our knowledge, are the most accurate ever performed for a diatomic system with three electrons have yielded six bound states. Average interparticle distances and nucleus-nucleus correlation function plots are presented.
AB - Very accurate, rigorous, variational, non-Born-Oppenheimer (non-BO) calculations have been performed for the fully symmetric, bound states of the LiH + ion. These states correspond to the ground and excited vibrational states of LiH + in the ground 2∑ + electronic state. The non-BO wave functions of the states have been expanded in terms of spherical N-particle explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance and 5600 Gaussians were used for each state. The calculations that, to our knowledge, are the most accurate ever performed for a diatomic system with three electrons have yielded six bound states. Average interparticle distances and nucleus-nucleus correlation function plots are presented.
UR - http://www.scopus.com/inward/record.url?scp=33747290021&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33747290021&partnerID=8YFLogxK
U2 - 10.1063/1.2244563
DO - 10.1063/1.2244563
M3 - Article
AN - SCOPUS:33747290021
VL - 125
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 6
M1 - 064309
ER -