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Exponentially Correlated Hylleraas-Configuration Interaction Studies of Atomic Systems. III. Upper and Lower Bounds to He-Sequence Oscillator Strengths for the Resonance 1S → 1P Transition
被引:1
|作者:
Sims, James S.
[1
]
Padhy, Bholanath
[2
]
Ruiz, Maria Belen Ruiz
[3
]
机构:
[1] NIST, Gaithersburg, MD 20878 USA
[2] Khallikote Coll, Dept Phys, Brahmapur 760001, Odisha, India
[3] Friedrich Alexander Univ Erlangen Nurnberg, Comp Chem Ctr, Dept Chem & Pharm, Nagelsbachstr 25, D-91052 Erlangen, Germany
来源:
关键词:
exponentially correlated Hylleraas-configuration interaction;
E-Hy-CI;
Hy-CI;
helium isoelectronic sequence;
oscillator strengths;
transition moments;
f-values;
Slater-type orbitals (STOs);
atoms;
MANY-BODY PROBLEM;
PRECISION HY-CI;
GROUND-STATE;
VARIATIONAL CALCULATIONS;
MOLECULAR-PROPERTIES;
NEUTRAL HELIUM;
WAVE-FUNCTIONS;
HYDROGEN;
ENERGY;
ERROR;
D O I:
10.3390/atoms11070107
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
O56 [分子物理学、原子物理学];
学科分类号:
070203 ;
070304 ;
081704 ;
1406 ;
摘要:
The exponentially correlated Hylleraas-configuration interaction method (E-Hy-CI) is a generalization of the Hylleraas-configuration interaction method (Hy-CI) in which the single rij of an Hy-CI wave function is generalized to a form of the generic type r(ij)(nij) e (-omega ijrij). This work continues the exploration, begun in the first two papers in this series (on the helium atom and on ground and excited S states of Li II), of whether wave functions containing both linear and exponential r(ij) factors converge more rapidly than either one alone. In the present study, we examined not only 1s(2) S-1 states but 1s2p P-1 states for the He I, Li II, Be III, C V and O VII members of the He isoelectronic sequence as well. All P-1 energies except He I are better than previous results. The wave functions obtained were used to calculate oscillator strengths, including upper and lower bounds, for the He-sequence lowest (resonance) S-1 -> P-1 transition. Interpolation techniques were used to make a graphical study of the oscillator strength behavior along the isoelectronic sequence. Comparisons were made with previous experimental and theoretical results. The results of this study are oscillator strengths for the 1s(2) S-1 -> 1s2p P-1 He isoelectronic sequence with rigorous non-relativistic quantum mechanical upper and lower bounds of (0.001-0.003)% and probable precision <= 0.0000003, and were obtained by extending the previously developed E-Hy-CI formalism to include the calculation of transition moments (oscillator strengths).
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页数:20
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