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Theoretical study of the X2Π and A2Σ+ states of CUO and CUS

✍ Scribed by Stephen R. Langhoff; Charles W. Bauschlicher Jr.

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
640 KB
Volume
124
Category
Article
ISSN
0009-2614

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✦ Synopsis

Theoretical spectroscopic constants ( re, oe. 0,) and dipole moments (p. &p/&r) are determined for the X 'H and A*Z+ states of CuO and CuS, using extended Gaussian basis sets and incorporating correlation using both configuration interaction (CI) and coupled pair (CPF) methods.

Relativistic corrections (Darwin plus mass velocity), included using first-order perturbation theory, are found to be relatively small. At the CPF level, significant eonfiguration mixing with the 3d94s' occupation occurs for both states, resulting in some bond shortening and a significant increase in the dissociation energy. Our best spectroscopic parameters are in excellent agreement with experiment for both CuO and CuS. In analogy with CuO, CuS is predicted to have a yet unobserved 'X+ state near 10000 cm-t.

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