Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions

1985 ◽  
Vol 82 (10) ◽  
pp. 4543-4547 ◽  
Author(s):  
Bruce C. Garrett ◽  
Donald G. Truhlar
Keyword(s):  
Chemical Reactions ◽  
Nuclear Motion ◽  
Barrier Heights ◽  
Motion Corrections

scholarly journals Deterministic Quantum Mechanics: Classical nuclear motion explains chemical reactions and spectra

2021 ◽  
Author(s):  
Erik Rohloff ◽  
Dominik Rudolph ◽  
Onno Strolka ◽  
Irmgard Frank
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Infrared Spectrum ◽  
Chemical Reactions ◽  
Noble Gas ◽  
Quantum Effects ◽  
Nuclear Motion ◽  
Classical Description ◽  
Special Environment ◽  
Nuclear Quantum Effects

Is a classical description of nuclear motion sufficient when describing chemical reactions? The present paper investigates some phenomena that were previously attributed to nuclear quantum effects. The aim is to show that these phenomena can be modelled with traditional Car-Parrinello molecular dynamics, that is, with a method which treats nuclear motion classically. We find that no additional paradigm is needed for describing chemical reactions. The special reactivity observed for carbenes can be attributed to the special environment represented by a noble gas matrix. Also the infrared spectrum of porphycene is perfectly modelled by traditional Car-Parrinello molecular dynamics. If no more convincing examples are produced, one will stick to deterministic quantum mechanics, as it is the simpler theory which, in addition, is free of paradoxa.

Ab initiocalculation of nuclear motion corrections to the geometries of water, methanol and silanol

1991 ◽  
Vol 73 (2) ◽  
pp. 335-348 ◽  
Author(s):  
Jörg-Rüdiger Hill ◽  
Joachim Sauer ◽  
Reinhart Ahlrichs
Keyword(s):  
Nuclear Motion ◽  
Motion Corrections

Nuclear motion corrections to the binding energy in hydrogen

1967 ◽  
Vol 202 (1) ◽  
pp. 425-435 ◽  
Author(s):  
H. Grotch ◽  
D. R. Yennie
Keyword(s):  
Binding Energy ◽  
Nuclear Motion ◽  
Motion Corrections

Surface reactions observed by photoemission electron microscopy (PEEM)

1992 ◽  
Vol 50 (1) ◽  
pp. 286-287
Author(s):  
H.H. Rotermund
Keyword(s):  
Electron Microscopy ◽  
Electron Microscope ◽  
Work Function ◽  
Chemical Reactions ◽  
Reaction Diffusion ◽  
Dynamic Processes ◽  
Clean Surface ◽  
Crystal Surfaces ◽  
Single Crystal Surfaces ◽  
Photoemission Electron

Chemical reactions at a surface will in most cases show a measurable influence on the work function of the clean surface. This change of the work function δφ can be used to image the local distributions of the investigated reaction,.if one of the reacting partners is adsorbed at the surface in form of islands of sufficient size (Δ>0.2μm). These can than be visualized via a photoemission electron microscope (PEEM). Changes of φ as low as 2 meV give already a change in the total intensity of a PEEM picture. To achieve reasonable contrast for an image several 10 meV of δφ are needed. Dynamic processes as surface diffusion of CO or O on single crystal surfaces as well as reaction / diffusion fronts have been observed in real time and space.

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