Fundamental Frequencies, Interatomic Forces and Molecular Properties

The Correlation between Molecular Graph Properties and Vibrational Frequencies

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

the correlation between molecular graph properties and vibrational frequencies

it seems that the general applicability of the quantum theory of atoms in molecules (qtaim) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. fordemonstrating the generality of bonding schemes in qta im, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges.

The accuracy of energies, energy gradients, and hessians evaluated by systematic molecular fragmentation is examined for a wide range of neutral molecules, zwitterions, and ions. A protocol is established that may employ embedded charges in conjunction with fragmentation to provide accurate evaluation of minimum energy geometries and vibrational frequencies in an automated procedure.

Characteristic Normal Modes of Vibration and Generalized Normal Forces: Basic Properties and Relation to Fundamental Molecular Constants

für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...

Gauge unification of fundamental forces.