scholarly journals Erratum and Addendum: Nuclear‐motion corrections to Born–Oppenheimer barrier heights for chemical reactions [J. Chem. Phys. 82, 4543 (1985)]

1986 ◽  
Vol 84 (12) ◽  
pp. 7057-7057 ◽  
Author(s):  
Bruce C. Garrett ◽  
Donald G. Truhlar
Keyword(s):  
Chemical Reactions ◽  
Chem Phys ◽  
Nuclear Motion ◽  
Barrier Heights ◽  
Motion Corrections

Erratum to ‘Understanding chemical reactions within a generalized Hamilton–Jacobi framework’ [Chem. Phys. Lett. 478 (2009) 89]

2010 ◽  
Vol 488 (4-6) ◽  
pp. 235-236 ◽  
Author(s):  
A.S. Sanz ◽  
X. Giménez ◽  
J.M. Bofill ◽  
S. Miret-Artés
Keyword(s):  
Chemical Reactions ◽  
Chem Phys

scholarly journals Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures

2016 ◽  
Vol 195 ◽  
pp. 49-67 ◽  
Author(s):  
Jeremy O. Richardson
Keyword(s):  
Data Analysis ◽  
Chemical Reactions ◽  
First Principles ◽  
Quantum Effects ◽  
Chem Phys ◽  
Rate Theory ◽  
Computational Algorithms ◽  
Crossover Temperature ◽  
Improved Method ◽  
Molecular Systems

Semiclassical instanton theory is used to study the quantum effects of tunnelling and delocalization in molecular systems. An analysis of the approximations involved in the method is presented based on a recent first-principles derivation of instanton rate theory [J. Chem. Phys., 2016,144, 114106]. It is known that the standard instanton method is unable to accurately compute thermal rates near the crossover temperature. The causes of this problem are identified and an improved method is proposed, whereby an instanton approximation to the microcanonical rate is defined and integrated numerically to obtain a thermal rate at any temperature. No new computational algorithms are required, but only data analysis of a number of standard instanton calculations.

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.

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