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Theoretical study of the low-lying electronic states of ZnO and ZnSTheoretical spectroscopic constants and dipole moments are determined for the 1 Sigma(+), 1,3 Pi, and 3 Sigma(+) states of ZnO and ZnS, using extended Gaussian basis sets and incorporating correlation using both configuration-interaction and coupled pair (CPF) methods. Relativistic corrections (Darwin plus mass velocity), included using first-order perturbation theory, are relatively small. At the CPF level, both ZnO and ZnS have 1 Sigma(+) ground states, with the 3 Pi state lying 209 and 2075/cm higher, respectively. The 3 Sigma(+) state lies about 1.5 eV higher in ZnO and 2.1 eV higher in ZnS. The 1,3 Pi states are relatively close together since the exchange splitting is small with the sigma electron localized on Zn and the pi electron on oxygen (or sulfur).
Document ID
19870027385
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Bauschlicher, C. W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, S. R.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 13, 2013
Publication Date
May 2, 1986
Publication Information
Publication: Chemical Physics Letters
Volume: 126
ISSN: 0009-2614
Subject Category
Atomic And Molecular Physics
Accession Number
87A14659
Distribution Limits
Public
Copyright
Other

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