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Probing the robustness of the charge-charge transfer-dipolar polarization model and infrared intensities

Probing the robustness of the charge-charge transfer-dipolar polarization model and infrared intensities

Arnaldo F. Silva, Leonardo J. Duarte, Roy E. Bruns

ARTIGO

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The robustness of the QTAIM charge-charge transfer-dipolar polarization parameters for the CH, CF, and CCl stretching and bending distortions of the fluoro- and chloromethanes was determined comparing results calculated at three quantum levels, MP2/6–311G++(3d,3p), QCISD/cc-pVTZ, and... Ver mais

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Probing the robustness of the charge-charge transfer-dipolar polarization model and infrared intensities

Arnaldo F. Silva, Leonardo J. Duarte, Roy E. Bruns

										

Probing the robustness of the charge-charge transfer-dipolar polarization model and infrared intensities

Arnaldo F. Silva, Leonardo J. Duarte, Roy E. Bruns

    Fontes

    Journal of molecular modeling (Fonte avulsa)