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- W2040409148 abstract "Abstract A general Quadratic Force Fields has been computes in the MINDO/3 approximation by calculating analytical first derivatives and numerical second derivatives of the energy in a 3N cartesian space. Force constants are transformed to the space of independent symmetry co-ordinates and then a refinement has been carried out to fit frequencies of pyrazine-h 4 , -d 4 and cis-d 2 , corresponding to in-plane vibrations. Results concerning A g and B 3u species are presented here." @default.
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- W2040409148 date "1986-03-01" @default.
- W2040409148 modified "2023-09-23" @default.
- W2040409148 title "A MINDO/3 harmonic force field for pyrazine. In-plane Ag and B3u vibrations" @default.
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- W2040409148 doi "https://doi.org/10.1016/0022-2860(86)85117-1" @default.
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