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

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

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.

Original language	English
Pages (from-to)	4325-4331
Number of pages	7
Journal	Journal of Chemical Physics
Volume	62
Issue number	11
DOIs	https://doi.org/10.1063/1.431002
Publication status	Published - 1 Jan 1974
Externally published	Yes

Access to Document

10.1063/1.431002

Cite this

@article{4e3f7d001a9740178e78476f3b9b4a43,

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.",

author = "Winter, \{N. W.\} and Goddard, \{W. A.\} and Bobrowicz, \{F. W.\}",

year = "1974",

month = jan,

day = "1",

doi = "10.1063/1.431002",

language = "English",

volume = "62",

pages = "4325--4331",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

number = "11",

}

TY - JOUR

T1 - Configuration interaction studies of the excited states of water

AU - Winter, N. W.

AU - Goddard, W. A.

AU - Bobrowicz, F. W.

PY - 1974/1/1

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.

UR - https://www.scopus.com/pages/publications/36749115247

U2 - 10.1063/1.431002

DO - 10.1063/1.431002

M3 - Article

AN - SCOPUS:36749115247

SN - 0021-9606

VL - 62

SP - 4325

EP - 4331

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

ER -

Configuration interaction studies of the excited states of water

Abstract

Access to Document

Other files and links

Fingerprint

Cite this