Locally projected molecular orbital theory for molecular interaction with a high-spin open shell molecule

概要

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Locally projected molecular orbital method for molecular interaction is extended to a cluster consisting of a high-spin open shell molecule and many closed shell molecules. While deriving the equations, Hartee-Fock-Roothaan equation without the orthonormal condition is obtained. The stationary conditions for molecular orbitals are expressed in a form of a generalized Brillouin condition. To obtain the molecular orbital coe￠ cient matrix, which satis.es the stationary condition, a single Fock operator form is presented. For the locally projected molecular orbitals for the open shell cluster, the working matrix representaion is given.