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- W2083132341 abstract "A method similar to that of Car and Parrinello [1] is used self-consistently to relax atomic positions and calculate LCAO wave functions for quite large CnHn+2 molecules, representing chains of trans-polyacetylene (t-PA). Electron-electron interaction is considered to a higher level than in the SSH model [2] by the use of semi-empirical Hartree-Fock methods such as CNDO/2 and INDO. Genuinely minimised ground states can be obtained for charged and uncharged chains, and the method can also be used to obtain good approximate dynamics." @default.
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- W2083132341 date "1989-02-01" @default.
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- W2083132341 title "Simulated molecular dynamical studies of conjugated polymers" @default.
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- W2083132341 doi "https://doi.org/10.1016/0379-6779(89)90729-7" @default.
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