Related Experiment Video
Updated: Jul 10, 2026

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
Published on: August 18, 2017
Quantum dynamics of the CH3 fragment: a curvilinear coordinate system and kinetic energy operators
Chris Evenhuis1, Gunnar Nyman, Uwe Manthe
1Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstrasse 25, 33615 Bielefeld, Germany.
Abstract:
A curvilinear coordinate system for AB(3) fragments is given. The corresponding exact kinetic energy operator is derived and a series of simpler, progressively more approximate kinetic energy operators are suggested. The operators are tailored for quantum dynamics simulations using the multiconfigurational time-dependent Hartree approach. It is outlined how these fragment coordinates can be utilized to set up coordinate systems for larger systems such as AB(3)C or AB(3)CD. Calculations of the vibrational levels of CH(3) and quantum dynamics studies investigate the accuracy of the different kinetic energy operators suggested.
Related Concept Videos
The Quantum-Mechanical Model of an Atom
Force and Potential Energy in Three Dimensions
Kinetic Energy for a Rigid Body
Equations of Motion: Rectangular Coordinates and Cylindrical Coordinates
When a particle moves relative to an inertial frame, the equations of motion can be expressed using rectangular components. If the motion is confined to the x-y plane, the equations having the x and y coordinates only can be used to simplify the mathematical representation.
However, when particles...
Curvilinear Motion: Polar Coordinates
The particle's location is described using a unit vector along the radial direction. Deriving the particle's position with respect to time...
Spin–Spin Coupling Constant: Overview
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must have a...

