Configuration interaction studies of the excited states of water

N. W. Winter; W. A. Goddard; F. W. Bobrowicz

doi:10.1063/1.431002

Configuration interaction studies of the excited states of water

N. W. Winter
, W. A. Goddard
, F. W. Bobrowicz

The Aerospace Corporation
California Institute of Technology
Battelle

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

Résumé

We report the results of extensive configuration interaction studies on 16 excited states of water. These states can be accurately described as corresponding to excitation from one of the highest two molecular orbitals (1b₁ or 3a₁) of the ground state into either the 3s or one of the three 3p Rydberg orbitals. The results provide the most accurate and consistent treatment of these states to date (within 0.1 eV for all known transitions) and form a reliable basis for the assignment of the photon and electron impact spectra of H₂O.

langue originale	Anglais
Pages (de - à)	4325-4331
Nombre de pages	7
journal	Journal of Chemical Physics
Volume	62
Numéro de publication	11
Les DOIs	https://doi.org/10.1063/1.431002
état	Publié - 1 janv. 1974
Modification externe	Oui

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10.1063/1.431002

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title = "Configuration interaction studies of the excited states of water",

abstract = "We report the results of extensive configuration interaction studies on 16 excited states of water. These states can be accurately described as corresponding to excitation from one of the highest two molecular orbitals (1b1 or 3a1) of the ground state into either the 3s or one of the three 3p Rydberg orbitals. The results provide the most accurate and consistent treatment of these states to date (within 0.1 eV for all known transitions) and form a reliable basis for the assignment of the photon and electron impact spectra of H2O.",

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Y1 - 1974/1/1

N2 - We report the results of extensive configuration interaction studies on 16 excited states of water. These states can be accurately described as corresponding to excitation from one of the highest two molecular orbitals (1b1 or 3a1) of the ground state into either the 3s or one of the three 3p Rydberg orbitals. The results provide the most accurate and consistent treatment of these states to date (within 0.1 eV for all known transitions) and form a reliable basis for the assignment of the photon and electron impact spectra of H2O.

AB - We report the results of extensive configuration interaction studies on 16 excited states of water. These states can be accurately described as corresponding to excitation from one of the highest two molecular orbitals (1b1 or 3a1) of the ground state into either the 3s or one of the three 3p Rydberg orbitals. The results provide the most accurate and consistent treatment of these states to date (within 0.1 eV for all known transitions) and form a reliable basis for the assignment of the photon and electron impact spectra of H2O.

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DO - 10.1063/1.431002

M3 - Article

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Configuration interaction studies of the excited states of water

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