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An Ab Initio Study of the Low-Lying Doublet States of AgO and AgSSpectroscopic constants (D(sub o), r(sub e), mu(sub e), T(sub e)) are determined for the doublet states of AgO and AgS below approx. = 30000/cm. Large valence basis sets are employed in conjunction with relativistic effective core potentials (RECPs). Electron correlation is included using the modified coupled-pair functional (MCPF) and multireference configuration interaction (MRCI) methods. The A(sup 2)Sigma(sup +) - X(sup 2)Pi band system is found to occur in the near infrared (approx. = 9000/cm) and to be relatively weak with a radiative lifetime of 900 microns for A(sup 2)Sigma(sup +) (upsilon = 0). The weakly bound C(sup 2)Pi state (our notation), the upper state of the blue system, is found to require high levels of theoretical treatment to determine a quantitatively accurate potential. The red system is assigned as a transition from the C(sup 2)Pi state to the previously unobserved A(sup 2)Sigma(sup +) state. Several additional transitions are identified that should be detectable experimentally. A more limited study is performed for the vertical excitation spectrum of AgS. In addition, a detailed all-electron study of the X(sup 2)Pi and A(sup 2)Sigma(sup +) states of AgO is carried out using large atomic natural orbital (ANO) basis sets. Our best calculated D(sub o) value for AgO is significantly less than the experimental value, which suggests that there may be some systematic error in the experimental determination.
Document ID
20000021394
Acquisition Source
Ames Research Center
Document Type
Reprint (Version printed in 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)
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA United States)
Date Acquired
August 19, 2013
Publication Date
January 1, 1990
Publication Information
Publication: Chemical Physics
Publisher: Elsevier Science Publishers B.V.
Volume: 148
ISSN: 0301-0104
Subject Category
Solid-State Physics
Distribution Limits
Public
Copyright
Other

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