Regularized diabatic states and quantum dynamics on intersecting potential energy surfaces
Related Experiment Video
Updated: Aug 21, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany. a86@ix.urz.uni-heidelberg.de
Abstract:
The importance of diabatic electronic states for a quantum-dynamical treatment of conically intersecting potential energy surfaces is well known. An efficient construction scheme of approximately diabatic states is discussed which focuses on the removal of the singular derivative couplings and often relies on information from the potential energy surfaces alone. Thus an accuracy is achieved which is comparable to that of the Born-Oppenheimer approximation for widely spaced electronic states. New applications are presented for nitrogen dioxide and acetylene.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
05:39Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
Published on: August 2, 2019
Related Concept Videos
Free Energy Changes for Nonstandard States
Energy Diagrams, Transition States, and Intermediates
Fermi Level Dynamics
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
Thermodynamic Potentials
Path Between Thermodynamics States
π Molecular Orbitals of 1,3-Butadiene
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...