Non-Born–Oppenheimer Molecular Dynamics for Conical Intersections, Avoided Crossings, and Weak Interactions
نویسندگان
چکیده
منابع مشابه
Non-Born-Oppenheimer molecular dynamics.
Electronically nonadiabatic or non-Born-Oppenheimer (non-BO) chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the electronic state of the system. Molecular dynamics simulations typically treat nuclei as moving classically on a single adiabatic potential energy surface, and these techniques are not immediately generalizable to non-BO systems due to t...
متن کاملComment on "Optical conversion of conical intersection to avoided crossing" by Y. Arasaki and K. Takatsuka, Phys. Chem. Chem. Phys., 2010, 12, 1239.
A recent paper in this journal proposed the conversion of conical intersections to avoided crossings by lowering the symmetry with an optical field. The article also claimed that the characters of nonadiabatic transitions caused by avoided crossings and conical intersections are qualitatively different. The present comment shows that this proposal and this claim result from an incorrect appreci...
متن کاملMolecular propagation through crossings and avoided crossings of electron energy levels
The time–dependent Born–Oppenheimer approximation describes the quantum mechanical motion of molecular systems. This approximation fails if a wavepacket propagates through an electron energy level crossing or “avoided crossing.” We discuss the various types of crossings and avoided crossings and describe what happens when molecular systems propagate through them. It is not practical to solve th...
متن کاملNumerical Methods for Molecular Dynamics with Nearly Crossing Potential Surfaces
This thesis consists of four papers that concern error estimates for the BornOppenheimer molecular dynamics, and adaptive algorithms for the Car-Parrinello and Ehrenfest molecular dynamics. In Paper I, we study error estimates for the Born-Oppenheimer molecular dynamics with nearly crossing potential surfaces. The paper first proves an error estimate showing that the difference of the values of...
متن کاملCavity Femtochemistry: Manipulating Nonadiabatic Dynamics at Avoided Crossings.
Molecular potential energy surfaces can be actively manipulated by light. This is usually done by strong classical laser light but was recently demonstrated for the quantum field in an optical cavity. The photonic vacuum state of a localized cavity mode can be strongly mixed with the molecular degrees of freedom to create hybrid field-matter states known as polaritons. We simulate the avoided c...
متن کامل