Mn-2 Dimers Encapsulated in Silicon Cages: A Complex Challenge to MC-SCF Theory

Khanna, V; McGrady, JE

McGrady, JE (通讯作者)，Univ Oxford, Dept Chem, South Parks Rd, Oxford OX1 3QZ, England.

MOLECULES, 2022; 27 (21):

Abstract

MC-SCF wavefunctions for three endohedral Mn/Si clusters, Mn2Si10, Mn2Si12, and [Mn2Si13](+), show evidence for strong static correlation, both in the......

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