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Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies
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10.1063/1.2244559
/content/aip/journal/jcp/125/7/10.1063/1.2244559
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/7/10.1063/1.2244559

Figures

Image of FIG. 1.
FIG. 1.

HOMO energy in Hartree for (left) and Ca (right) as a function of .

Image of FIG. 2.
FIG. 2.

Hartree-Fock , , and in Hartree for Be triplet (left) and singlet (right).

Image of FIG. 3.
FIG. 3.

Different paths in for excitations.

Image of FIG. 4.
FIG. 4.

LDA , , and in Hartree for Be singlet (left) and Ca singlet (right).

Image of FIG. 5.
FIG. 5.

Be triplet , , and in Hartree LDA (left) and Slater-Dirac (right).

Image of FIG. 6.
FIG. 6.

LDA Ca triplet , , and in Hartree.

Image of FIG. 7.
FIG. 7.

Hartree-Fock and in Hartree for the reaction corresponding to .

Image of FIG. 8.
FIG. 8.

LDA and exchange only; variation I; and in Hartree for the reaction corresponding to .

Image of FIG. 9.
FIG. 9.

LDA and exchange only; variation II; and in Hartree for the reaction corresponding to .

Image of FIG. 10.
FIG. 10.

Fragment densities at different values of for the reaction ; LDA version 2.

Tables

Generic image for table
Table I.

Lowest ionization potentials for several molecules using a basis set.

Generic image for table
Table II.

Excitation energies (in eV) for Be and Ca using a basis set.

Generic image for table
Table III.

Results for trapezoidal and Gauss-Legendre quadrature to compute the hydrogen molecule bond strength.

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/content/aip/journal/jcp/125/7/10.1063/1.2244559
2006-08-15
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Direct computation of general chemical energy differences: Application to ionization potentials, excitation, and bond energies
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/7/10.1063/1.2244559
10.1063/1.2244559
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