Comparison of radial distribution function for the configurations in the helium atom and in the ion.
Atomic radial distribution functions of hydrogenic orbitals for the H atom (top insets) compared to the sum of the atomic radial distribution functions and (bottom).
Molecular distribution functions for the states of the and the systems at dissociation.
Computed PECs for the ground and excited states of the proton system (top) and of the system (bottom).
state diagram from the united atom to dissociation ( stands for ).
PECs for excited states. Top: states , , , , and (solid lines) and state 7 (dashed line); circles sample data from Wolniewicz. Bottom: excited states 7–15 and ground state for (dashed line).
Computed PECs for the states. Top: from to . Bottom: from to . Circles (reported only on the ground state curve) mark the internuclear distances in the computations.
Excited state PECs. Top inset: total energies for (full line) compared to covalent energy component (bullets). Bottom inset: total energies for (full line) and for states of the system (bullets).
Top: IEP for ground and excited states from full CI-HL computations. Bottom: details for the states , , , and .
Subset energy analysis for the (top), (middle), and (bottom) states.
Comparison between PECs for states 2–8 from full STO basis set (full lines and standard state identification) and from sub-basis (dashed lines). Top left: subsets. Top right: subsets. Bottom left: subsets. Bottom right: all subsets.
Comparison between PECs of states 2–10 from full STO basis set (full lines and standard state identification) and from subsets (dashed lines and notation with ).Top: subsets. Middle: subsets. Bottom: subsets.
Comparison between PECs for states 7–15 from full basis set (full lines and standard state identification) and from subsets (dashed lines and notation with ).Top: subsets. Middle: subsets. Bottom: subsets.
Subset energy analysis for the states , , , 7, 8, and 9.
First four columns: comparison at (bohr) near minima and barriers or bumps of total energies (hartree) from this work and from Wolniewicz and co-worker (Refs. 19 and 21). Fifth and sixth columns: comparison of computed distances (bohr) and for minima from this work and from laboratory data . Last column: total energies obtained from excitation energies of laboratory data (Ref. 2).
Energy values (hartree) at internuclear distances (bohr) for states 1–12.
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