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- W2044625712 abstract "Calculations using the semiempirical self-consistent-field procedure known as complete neglect of differential overlap (CNDO) have been made on a collection of lithium and fluorine atoms in an attempt to generate a model of the $U$ center. The system consists of 27 atoms arranged in a fcc lattice. The central fluorine atom is replaced by a hydrogen atom, simulating the $U$ center. Calculation of the CNDO eigenvalue spectrum for this molecular model shows that the essential features of this defect are represented very well and that the value obtained for the $U$-band excitation energy compares well with empirical and other theoretical data." @default.
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- W2044625712 date "1972-01-15" @default.
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- W2044625712 title "Semiempirical Molecular-Orbital Treatment of theUBand in LiF:H−" @default.
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- W2044625712 doi "https://doi.org/10.1103/physrevb.5.697" @default.
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