Author:
Michael J. Robert,Koritsanszky Tibor
Abstract
The distributions of bond topological properties (BTPs) of the electron density upon thermal vibrations of the nuclei are computationally examined to estimate different statistical figures, especially uncertainties, of these properties. The statistical analysis is based on a large ensemble of BTPs of the electron densities for thermally perturbed nuclear geometries of the formamide molecule. Each bond critical point (BCP) is found to follow a normal distribution whose covariance correlates with the displacement amplitudes of the nuclei involved in the bond. The BTPs are found to be markedly affected not only by normal modes of the significant bond-stretching component but also by modes that involve mainly hydrogen-atom displacements. Their probability distribution function can be decently described by Gumbel-type functions of positive (negative) skewness for the bonds formed by non-hydrogen (hydrogen) atoms.
Publisher
International Union of Crystallography (IUCr)
Subject
Inorganic Chemistry,Physical and Theoretical Chemistry,Condensed Matter Physics,General Materials Science,Biochemistry,Structural Biology
Reference22 articles.
1. Bader, R. F. W. (1990). Atoms in Molecules - a Quantum Theory. New York: Oxford University Press.
2. Density-functional exchange-energy approximation with correct asymptotic behavior
3. Zur Quantentheorie der Molekeln
4. Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
5. Electron population analysis of accurate diffraction data. I. Formalisms and restrictions
Cited by
5 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献