Local mean values of the moments of r12 in two-electron atoms: electron correlation

Largo‐Cabrerizo, J.; Largo, Antonio; Nieto, Jaime Tatay

doi:10.1016/0166-1280(85)85094-6

Cited by 3 publications

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“…The most interesting local mean values are, of course, (rG1)] and (rI2)] because they represent, respectively, the mean interelectronic repulsion and the mean interelectronic distance for the particular situation under consideration. The main features of these local mean values have been given elsewhere [22], and therefore they will not be discussed now. We will only recall that, as a general and well known characteristic, (rL1)l is more sensitive to the actual description of the interelectronic distribution in the region of smaller r I 2 , while (rI2) is more sensitive in the range of large r,2 values.…”

Section: Jjocal Mean Values Of the Moments Of Ri2mentioning

confidence: 99%

The correlation effects at a local level. CI partitions

Largo

Largo‐Cabrerizo

1986

Int J of Quantum Chemistry

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Making use of the local pair distribution function, h(r12; rlr a), we have carried out a detailed study of the local mean values of rY2 obtained from a CI wavefunction and from its different possible partitions for the helium isoelectronic series. Through comparison of these results with those provided by Hartree-Fock and Hylleraas-type explicitly correlated wavefunctions, we reached several conclusions concerning the relative importance of different partitions of the C1 wavefunction in order to get a proper description of local correlation effects.

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Section: Jjocal Mean Values Of the Moments Of Ri2mentioning

confidence: 99%

The correlation effects at a local level. CI partitions

Largo

Largo‐Cabrerizo

1986

Int J of Quantum Chemistry

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Correlation effects at a local level and CI partitions: 2³S State of helium

Largo¹,

Largo‐Cabrerizo²

1988

Int J of Quantum Chemistry

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We have extended the study of the description of local correlation effects provided by the different partitions of a configuration interaction (a) wave function to the first excited state of the helium atom. Our analysis makes use of the local mean values of different moments of the interelectronic distance computed with the CI patitions as well as with Hartree-Fock and Hylleraas-type wave functions.In a previous paper [ 11 we applied the local pair distribution formalism, in a rather simple way, to study how the different partitions of a configuration interaction (CI) wave function contribute to the description of local correlation effects in the ground state of two-electron atoms. This kind of information could be useful in those cases in which a selection of the configurations to be used in a CI expansion is required, but also a reasonable exactness in the description is desired.In this communication we briefly report the results for the first excited state of the helium atom, this being a simple system with intershell correlation effects.The formalism is based on the pair-distribution function defined by Coulson and Local mean values of the different moments of the interelectronic distance can be easily defined [5]

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Interelectronic repulsion distribution functions in the ground state of helium: slow convergence of CI wavefunctions

Largo¹

1988

J. Phys. B: At. Mol. Opt. Phys.

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The formalism of the pair electron distribution function has been used to study total and local interelectronic repulsion for the ground state of helium. A discussion of the distances that contribute most to electron repulsion is made, and plots of the local interelectronic repulsion are given for Hartree-Fock, explicitly correlated and configuration interaction wavefunctions, showing some interesting qualitative differences. A cusp effect in the limit r12=0 arises for the interelectronic repulsion distribution computed with the explicitly correlated wavefunction, but no cusp is observed for Hartree-Fock and configuration interaction wavefunctions.

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Local mean values of the moments of r12 in two-electron atoms: electron correlation

Cited by 3 publications

References 5 publications

The correlation effects at a local level. CI partitions

The correlation effects at a local level. CI partitions

Correlation effects at a local level and CI partitions: 2³S State of helium

Interelectronic repulsion distribution functions in the ground state of helium: slow convergence of CI wavefunctions

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Local mean values of the moments of r12 in two-electron atoms: electron correlation

Cited by 3 publications

References 5 publications

The correlation effects at a local level. CI partitions

The correlation effects at a local level. CI partitions

Correlation effects at a local level and CI partitions: 23S State of helium

Interelectronic repulsion distribution functions in the ground state of helium: slow convergence of CI wavefunctions

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Correlation effects at a local level and CI partitions: 2³S State of helium