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The Low-Lying Excited States of Pyridine

✍ Scribed by Cai, Zheng-Li; Reimers, Jeffrey R.


Book ID
127086239
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
250 KB
Volume
104
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES


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keccived 2 November 3.974 The multiconfiguration method based on the generalized Brillouin theorem is well suited to optimize orbit& in variational wavcfunctions forlow-lyingcxsitcds~tcs ofa+vensyrnmetry.Such ~=vof~unctions~ccon~edtabeoahopo~to 2nd nonintemclie with the wavcfunchons for all lower.s

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The ground state and low-lying states of MgH: are studied at the complete-active-space self-consistent-field and multireference configuration-interaction levels of theory. The binding energies of the \*I& and 2B2 states (relative to their asymptote) are significantly larger than that of the \*A, gro