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A Comparison of ZnO and ZnO(-)Ab initio electronic structure calculations are performed to support and to help interpret the experimental work reported in the proceeding manuscript. The CCSD(T) approach, in conjunction with a large basis set, is used to compute spectroscopic constants for the X(exp 1)Epsilon(+) and (3)II states of ZnO and the X(exp 2)Epsilon(+) state of ZnO(-). The spectroscopic constants, including the electron affinity, are in good agreement with experiment. The ZnO EA is significantly larger than that of O, thus relative to the atomic ground state asymptotes, ZnO(-) has a larger D(sub o) than the (1)Epsilon(+) state, despite the fact that the extra electron goes into an antibonding orbital. The changes in spectroscopic constants can be understood in terms of the X(exp 1)Epsilon(+) formally dissociating to Zn (1)S + O (1)D while the (3)II and (2)Epsilon(+) states dissociate to Zn (1)S + O (3)P and Zn (1) and O(-) (2)P, respectively.
Document ID
20020051546
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Bauschlicher, Charles W., Jr. (NASA Ames Research Center Moffett Field, CA United States)
Partridge, Harry (NASA Ames Research Center Moffett Field, CA United States)
Arnold, James
Date Acquired
September 7, 2013
Publication Date
January 1, 1998
Subject Category
Solid-State Physics
Funding Number(s)
PROJECT: RTOP 242-80-01
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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