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One-electron property from MCHF wavefunction: the dipole moment of ozone (1987)

Dupuis, Michel ; Lester, William A.

Springer

Theoretical chemistry accounts 71 (1987), S. 255-262

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ISSN: 1432-2234

Keywords: Dipole moment ; Ozone ; Ab initio computation

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract A systematic study of electron correlation contributions to the dipole moment of ozone is presented. GVB and MCHF wavefunctions have been designed and calculated which point to the key role played by a charge transfer configuration in providing an accurate description of the charge separation in ozone. It is expected that the approach followed here could also be useful for other molecules.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00529097

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