Abstract
Very accurate variational calculations of the fundamental pure vibrational transitions of the H3 e H4 e+ and L7 iH+ ions are performed within the framework that does not assume the Born-Oppenheimer (BO) approximation. The non-BO wave functions expanded in terms of one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance are used to calculate the leading relativistic corrections. Up to 10000 Gaussian functions are used for each state. It is shown that the experimental H3 e H4 e+ fundamental transitions is reproduced within 0.06 cm-1 by the calculations. A similar precision is expected for the calculated, but still unmeasured, fundamental transition of L7 iH+. Thus, three-electron diatomic systems are calculated with a similar accuracy as two-electron systems.
| Original language | English |
|---|---|
| Article number | 060501 |
| Journal | Physical Review A - Atomic, Molecular, and Optical Physics |
| Volume | 79 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - Jun 2 2009 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
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Fundamental vibrational transitions of the H3 e H4 e+ and L7 iH+ ions calculated without assuming the Born-Oppenheimer approximation and with including leading relativistic corrections. / Stanke, Monica; Bubin, Sergiy; Adamowicz, Ludwik.
In: Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 79, No. 6, 060501, 02.06.2009.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Fundamental vibrational transitions of the H3 e H4 e+ and L7 iH+ ions calculated without assuming the Born-Oppenheimer approximation and with including leading relativistic corrections
AU - Stanke, Monica
AU - Bubin, Sergiy
AU - Adamowicz, Ludwik
PY - 2009/6/2
Y1 - 2009/6/2
N2 - Very accurate variational calculations of the fundamental pure vibrational transitions of the H3 e H4 e+ and L7 iH+ ions are performed within the framework that does not assume the Born-Oppenheimer (BO) approximation. The non-BO wave functions expanded in terms of one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance are used to calculate the leading relativistic corrections. Up to 10000 Gaussian functions are used for each state. It is shown that the experimental H3 e H4 e+ fundamental transitions is reproduced within 0.06 cm-1 by the calculations. A similar precision is expected for the calculated, but still unmeasured, fundamental transition of L7 iH+. Thus, three-electron diatomic systems are calculated with a similar accuracy as two-electron systems.
AB - Very accurate variational calculations of the fundamental pure vibrational transitions of the H3 e H4 e+ and L7 iH+ ions are performed within the framework that does not assume the Born-Oppenheimer (BO) approximation. The non-BO wave functions expanded in terms of one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance are used to calculate the leading relativistic corrections. Up to 10000 Gaussian functions are used for each state. It is shown that the experimental H3 e H4 e+ fundamental transitions is reproduced within 0.06 cm-1 by the calculations. A similar precision is expected for the calculated, but still unmeasured, fundamental transition of L7 iH+. Thus, three-electron diatomic systems are calculated with a similar accuracy as two-electron systems.
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U2 - 10.1103/PhysRevA.79.060501
DO - 10.1103/PhysRevA.79.060501
M3 - Article
VL - 79
JO - Physical Review A
JF - Physical Review A
SN - 1050-2947
IS - 6
M1 - 060501
ER -