Erratum: Stabilization calculations of resonance energies for chemical reactions [J. Chem. Phys. 76, 1790 (1982)]

1982 ◽  
Vol 77 (7) ◽  
pp. 3777-3778 ◽  
Author(s):  
Todd C. Thompson ◽  
Donald G. Truhlar
Keyword(s):  
Chemical Reactions ◽  
Chem Phys ◽  
Resonance Energies

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

Stabilization calculations of resonance energies for chemical reactions

1982 ◽  
Vol 76 (4) ◽  
pp. 1790-1794 ◽  
Author(s):  
Todd C. Thompson ◽  
Donald G. Truhlar
Keyword(s):  
Chemical Reactions ◽  
Resonance Energies

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 Oxygen and magnesium mass-independent isotopic fractionation induced by chemical reactions in plasma

2021 ◽  
Vol 118 (52) ◽  
pp. e2114221118
Author(s):  
François Robert ◽  
Marc Chaussidon ◽  
Adriana Gonzalez-Cano ◽  
Smail Mostefaoui
Keyword(s):  
Chemical Reactions ◽  
Isotope Composition ◽  
Isotope Effects ◽  
Isotopic Fractionation ◽  
Chem Phys ◽  
Mass Independent Fractionation ◽  
Protosolar Nebula ◽  
Micrometer Size ◽  
Linear Correlations ◽  
Isotopic Effects

Enrichment or depletion ranging from −40 to +100% in the major isotopes 16O and 24Mg were observed experimentally in solids condensed from carbonaceous plasma composed of CO2/MgCl2/Pentanol or N2O/Pentanol for O and MgCl2/Pentanol for Mg. In NanoSims imaging, isotope effects appear as micrometer-size hotspots embedded in a carbonaceous matrix showing no isotope fractionation. For Mg, these hotspots are localized in carbonaceous grains, which show positive and negative isotopic effects so that the whole grain has a standard isotope composition. For O, no specific structure was observed at hotspot locations. These results suggest that MIF (mass-independent fractionation) effects can be induced by chemical reactions taking place in plasma. The close agreement between the slopes of the linear correlations observed between δ25Mg versus δ26Mg and between δ17O versus δ18O and the slopes calculated using the empirical MIF factor η discovered in ozone [M. H. Thiemens, J. E. Heidenreich, III. Science 219, 1073–1075; C. Janssen, J. Guenther, K. Mauersberger, D. Krankowsky. Phys. Chem. Chem. Phys. 3, 4718–4721] attests to the ubiquity of this process. Although the chemical reactants used in the present experiments cannot be directly transposed to the protosolar nebula, a similar MIF mechanism is proposed for oxygen isotopes: at high temperature, at the surface of grains, a mass-independent isotope exchange could have taken place between condensing oxides and oxygen atoms originated form the dissociation of CO or H2O gas.

Erratum: “Observing the stereodynamics of chemical reactions using randomly oriented molecular beams” [J. Chem. Phys. 124, 241105 (2006)]

2006 ◽  
Vol 125 (22) ◽  
pp. 229901
Author(s):  
Magnus Gustafsson ◽  
Rex T. Skodje ◽  
Jianyang Zhang ◽  
Dongxu Dai ◽  
Steven A. Harich ◽  
...  
Keyword(s):  
Chemical Reactions ◽  
Molecular Beams ◽  
Chem Phys
Sign in / Sign up

Export Citation Format

Share Document