An ab initio CI study of the lowest elec
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Britta L. SchΓΌrmann; David B. Knowles; Gerhard Hirsch; Robert J. Buenker
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Article
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1988
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Elsevier Science
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English
β 659 KB
The potential energy surfaces for the two lowest states of the HPF molecule are computed using an ab initio multireference single-and doubleexcitation MRD CI method employing an A0 basis of slightly better than double-zeta plus polarisation quality. Spectroscopic constants for both the X \*A" and A