Molecular geometries and moments from the maximum overlap criterion

Robert Rein; Steven Adams; Shlomo Nir; Thomas J. Swissler

doi:10.1016/0009-2614(73)80289-1

Molecular geometries and moments from the maximum overlap criterion

Robert Rein^*
, Steven Adams
, Shlomo Nir
, Thomas J. Swissler

^*Corresponding author for this work

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

2 Scopus citations

Abstract

The maximized overlap population, defined as Σ_μ≠ν P_μν S_μν, and a related quantity, Σ_μ,ν P_μν S²_μν are computed for a series of configurations. The extremum of both approximate molecular geometries, the latter with an accuracy suitable for predictive value. The maximum overlap orbitals predict dipole and quadrupole moments that give reasonable agreement with experimental values.

Original language	English
Pages (from-to)	483-486
Number of pages	4
Journal	Chemical Physics Letters
Volume	21
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(73)80289-1
State	Published - 1 Sep 1973
Externally published	Yes

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10.1016/0009-2614(73)80289-1

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@article{15cc53673a154ae89574c719e2faa47d,

title = "Molecular geometries and moments from the maximum overlap criterion",

abstract = "The maximized overlap population, defined as Σμ≠ν Pμν Sμν, and a related quantity, Σμ,ν Pμν S2μν are computed for a series of configurations. The extremum of both approximate molecular geometries, the latter with an accuracy suitable for predictive value. The maximum overlap orbitals predict dipole and quadrupole moments that give reasonable agreement with experimental values.",

author = "Robert Rein and Steven Adams and Shlomo Nir and Swissler, \{Thomas J.\}",

year = "1973",

month = sep,

day = "1",

doi = "10.1016/0009-2614(73)80289-1",

language = "אנגלית",

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journal = "Chemical Physics Letters",

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T1 - Molecular geometries and moments from the maximum overlap criterion

AU - Rein, Robert

AU - Adams, Steven

AU - Nir, Shlomo

AU - Swissler, Thomas J.

PY - 1973/9/1

Y1 - 1973/9/1

N2 - The maximized overlap population, defined as Σμ≠ν Pμν Sμν, and a related quantity, Σμ,ν Pμν S2μν are computed for a series of configurations. The extremum of both approximate molecular geometries, the latter with an accuracy suitable for predictive value. The maximum overlap orbitals predict dipole and quadrupole moments that give reasonable agreement with experimental values.

AB - The maximized overlap population, defined as Σμ≠ν Pμν Sμν, and a related quantity, Σμ,ν Pμν S2μν are computed for a series of configurations. The extremum of both approximate molecular geometries, the latter with an accuracy suitable for predictive value. The maximum overlap orbitals predict dipole and quadrupole moments that give reasonable agreement with experimental values.

UR - https://www.scopus.com/pages/publications/49549163416

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AN - SCOPUS:49549163416

SN - 0009-2614

VL - 21

SP - 483

EP - 486

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Molecular geometries and moments from the maximum overlap criterion

Abstract

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