Recent changes to Demos.NonAdi

Demos.NonAdi modified by Burkhard Schmidt

Burkhard Schmidt — Thu, 12 Jan 2023 09:44:09 -0000

--- v4
+++ v5
@@ -15,7 +15,7 @@

 * [Electronic excitation of molecules](Demos.MolElectronic.Main)
 * [Femtochemistry: Laser control of chemical dynamics](Demos.FemtoChem.Main)
-* [Exciton-Phonon-Coupling](Demos.ExcitonPhonon.Main) (**coming soon**)
+* [Exciton-Phonon-Coupling](Demos.ExcitonPhonon.Main) (**new in Jan 2023**)

Demos.NonAdi modified by Burkhard Schmidt

Burkhard Schmidt — Thu, 05 Jan 2023 12:57:37 -0000

--- v3
+++ v4
@@ -15,6 +15,7 @@

 * [Electronic excitation of molecules](Demos.MolElectronic.Main)
 * [Femtochemistry: Laser control of chemical dynamics](Demos.FemtoChem.Main)
+* [Exciton-Phonon-Coupling](Demos.ExcitonPhonon.Main) (**coming soon**)

Demos.NonAdi modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 08 Jan 2019 08:25:23 -0000

--- v2
+++ v3
@@ -1,7 +1,7 @@
 Quantum dynamics on coupled potential energy surfaces (non-adiabatic)
 ======================

-[[img src=http://wavepacket.sourceforge.net/Demos/ConicalInter/Linear/2/surface.jpg  width=400 align=right]]
+[[img src=http://wavepacket.sourceforge.net/Demos/ConicalInter/Linear/2/wave_surface.jpg  width=400 align=right]]

 Although the Born-Oppenheimer (adiabatic) approximation provides the most intuitive picture of molecular quantum dynamics in terms of densities/wavepackets moving along uncoupled(!) potential energy surfaces, many chemical reactions, most notably in photochemistry and photobiology are governed by non-adiabatic processes, i. e., they involve nuclear dynamics on (at least!) two different electronic states. This breakdown of the adiabatic approximation occurs most drastically where spectral gaps between electronic eigenstates become sufficiently small or vanish altogether. Prominent examples are (avoided) crossings of potential energy curves (in one dimension) and seams or conical intersections (in two or more dimensions).

Demos.NonAdi modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 25 Jul 2017 15:42:37 -0000

--- v1
+++ v2
@@ -14,7 +14,7 @@
 **Molecular physics**

 * [Electronic excitation of molecules](Demos.MolElectronic.Main)
-* [Femtochemistry: Laser control of chemical reactions](Demos.FemtoChem.Main)
+* [Femtochemistry: Laser control of chemical dynamics](Demos.FemtoChem.Main)

Demos.NonAdi modified by Burkhard Schmidt

Burkhard Schmidt — Wed, 24 May 2017 08:24:52 -0000

Quantum dynamics on coupled potential energy surfaces (non-adiabatic)

Although the Born-Oppenheimer (adiabatic) approximation provides the most intuitive picture of molecular quantum dynamics in terms of densities/wavepackets moving along uncoupled(!) potential energy surfaces, many chemical reactions, most notably in photochemistry and photobiology are governed by non-adiabatic processes, i. e., they involve nuclear dynamics on (at least!) two different electronic states. This breakdown of the adiabatic approximation occurs most drastically where spectral gaps between electronic eigenstates become sufficiently small or vanish altogether. Prominent examples are (avoided) crossings of potential energy curves (in one dimension) and seams or conical intersections (in two or more dimensions).

Prototypical models

Molecular physics