On the Probability Density of the Nuclei in a Vibrationally Excited Molecule.

ABSTRACT: For localized and oriented vibrationally excited molecules, the qualitative features of the one-body probability density of the nuclei (one-nucleus density) are investigated. Like the familiar and widely used one-electron density that represents the probability of finding an electron at a given location in space, the one-nucleus density represents the probability of finding a nucleus at a given position in space independent of the location of the other nuclei and independent of their type. In contrast to the electrons, however, the nuclei are comparably localized. Due to this localization of the individual nuclei, the one-nucleus density provides a quantum-mechanical representation of the "chemical picture" of the molecule as an object that can largely be understood in a three-dimensional

SUBMITTER: Schild A 

PROVIDER: S-EPMC6562893 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature