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MCSCF AND CI STUDY ON TRANSITION METAL DIMER Cr_2

MCSCF AND CI STUDY ON TRANSITION METAL DIMER Cr_2
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摘要 It is well known that the Cr—Cr bond length, 1.68 (?), 2.5(?), observed in Cr<sub>2</sub> is much shorter than that in the bulk of metal Cr, 2.5A. In the view that this evidence may relate to the existence of metal-metal multiple bonds, considerable theoretical interests have been focused on Cr<sub>2</sub>. In the early 80’s, ab initio and configuration interaction (CI) calculations on
出处 《Chinese Science Bulletin》 SCIE EI CAS 1992年第19期1623-1626,共4页
基金 Project supported by the National Natural Science Foundation of China
关键词 multiple BONDS electron correlation energy CONFIGURATION interaction CHROMIUM DIMER multiple bonds electron correlation energy configuration interaction chromium dimer
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