QTAIM Atomic Charge and Polarization Parameters and Their Machine-Learning Transference among Boron-Halide Molecules

Atomic charges are invariant for out-of-plane distortions, making their molecular vibrations enticing for electronic structure studies. Of planar molecules, the boron trihalides contain some of the most polar bonds known to chemistry, although their out-of-plane bending intensities are very small co...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Jg. 124; H. 17; S. 3407
Hauptverfasser:	Duarte, Leonardo J, Bruns, Roy E
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	United States 30.04.2020
ISSN:	1520-5215, 1520-5215
Online-Zugang:	Weitere Angaben
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