作者: Artëm Masunov , J. J. Dannenberg , Rubén H. Contreras
DOI: 10.1021/JP0043470
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摘要: Molecular orbital calculations on methane, acetylene, and HCN in electric fields of various strengths have been performed at the HF/D95** level. The molecules were oriented field so that one C−H bond was aligned with direction appropriate for a stabilizing polarization bond. Although bonds acetylene lengthen as increases, methane shortens until reaches 0.02 au then lengthens is further increased. Electron density analyses using three different methods (Mulliken populations, Natural Bond Orbitals, Atoms Molecules) all show shift electron from putative H-bonding hydrogen toward bulk molecule (although they disagree each other several ways). We interpret data to suggest rich respect carbon (in contrast those acetylene). At small fields, moves into b...