New efficient numerical method for solving pair correlation equations for diatomic molecules

Ludwik Adamowicz; Rodney J. Bartlett

doi:10.1002/qua.560260206

New efficient numerical method for solving pair correlation equations for diatomic molecules

Ludwik Adamowicz
, Rodney J. Bartlett

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

A new method for solving correlation pair equations for diatomics is presented and followed by numerical results for the H₂ and LiH molecules. The essential feature of the new approach is a numerical representation of both basis two‐electron functions and Coulomb and exchange potentials in pair equations. It is shown that this significantly simplifies the pair function optimization procedure.

Original language	English (US)
Pages (from-to)	213-221
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	26
Issue number	2
DOIs	https://doi.org/10.1002/qua.560260206
State	Published - Aug 1984
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/qua.560260206

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title = "New efficient numerical method for solving pair correlation equations for diatomic molecules",

abstract = "A new method for solving correlation pair equations for diatomics is presented and followed by numerical results for the H2 and LiH molecules. The essential feature of the new approach is a numerical representation of both basis two‐electron functions and Coulomb and exchange potentials in pair equations. It is shown that this significantly simplifies the pair function optimization procedure.",

author = "Ludwik Adamowicz and Bartlett, \{Rodney J.\}",

year = "1984",

month = aug,

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language = "English (US)",

volume = "26",

pages = "213--221",

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publisher = "John Wiley \& Sons Inc.",

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T1 - New efficient numerical method for solving pair correlation equations for diatomic molecules

AU - Adamowicz, Ludwik

AU - Bartlett, Rodney J.

PY - 1984/8

Y1 - 1984/8

N2 - A new method for solving correlation pair equations for diatomics is presented and followed by numerical results for the H2 and LiH molecules. The essential feature of the new approach is a numerical representation of both basis two‐electron functions and Coulomb and exchange potentials in pair equations. It is shown that this significantly simplifies the pair function optimization procedure.

AB - A new method for solving correlation pair equations for diatomics is presented and followed by numerical results for the H2 and LiH molecules. The essential feature of the new approach is a numerical representation of both basis two‐electron functions and Coulomb and exchange potentials in pair equations. It is shown that this significantly simplifies the pair function optimization procedure.

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UR - https://www.scopus.com/pages/publications/84987110445#tab=citedBy

U2 - 10.1002/qua.560260206

DO - 10.1002/qua.560260206

M3 - Article

AN - SCOPUS:84987110445

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EP - 221

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 2

ER -

New efficient numerical method for solving pair correlation equations for diatomic molecules

Abstract

ASJC Scopus subject areas

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