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Energy and density analyses of the molecule from the united atom to dissociation: The states
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10.1063/1.3168506
/content/aip/journal/jcp/131/3/10.1063/1.3168506
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/3/10.1063/1.3168506

Figures

Image of FIG. 1.
FIG. 1.

Comparison of radial distribution function for the configurations in the helium atom and in the ion.

Image of FIG. 2.
FIG. 2.

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).

Image of FIG. 3.
FIG. 3.

Molecular distribution functions for the states of the and the systems at dissociation.

Image of FIG. 4.
FIG. 4.

Computed PECs for the ground and excited states of the proton system (top) and of the system (bottom).

Image of FIG. 5.
FIG. 5.

state diagram from the united atom to dissociation ( stands for ).

Image of FIG. 6.
FIG. 6.

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).

Image of FIG. 7.
FIG. 7.

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.

Image of FIG. 8.
FIG. 8.

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).

Image of FIG. 9.
FIG. 9.

Top: IEP for ground and excited states from full CI-HL computations. Bottom: details for the states , , , and .

Image of FIG. 10.
FIG. 10.

Subset energy analysis for the (top), (middle), and (bottom) states.

Image of FIG. 11.
FIG. 11.

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.

Image of FIG. 12.
FIG. 12.

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.

Image of FIG. 13.
FIG. 13.

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.

Image of FIG. 14.
FIG. 14.

Subset energy analysis for the states , , , 7, 8, and 9.

Tables

Generic image for table
Table I.

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).

Generic image for table
Table II.

Energy values (hartree) at internuclear distances (bohr) for states 1–12.

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/content/aip/journal/jcp/131/3/10.1063/1.3168506
2009-07-15
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Energy and density analyses of the H2 molecule from the united atom to dissociation: The ∑1g+ states
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/3/10.1063/1.3168506
10.1063/1.3168506
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