Potential energy surfaces for atom transfer reactions involving hydrogens and halogens

1971 ◽  
Vol 75 (12) ◽  
pp. 1844-1860 ◽  
Author(s):  
Donald G. Truhlar ◽  
Christopher A. Parr
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transfer Reactions ◽  
Atom Transfer ◽  
Atom Transfer Reactions ◽  
Energy Surfaces

scholarly journals Dynamics of the O + H2+ → OH+ + H, OH + H+ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces

2017 ◽  
Vol 19 (5) ◽  
pp. 3857-3868 ◽  
Author(s):  
Rodrigo Martínez ◽  
Miguel Paniagua ◽  
Jordi Mayneris-Perxachs ◽  
Pablo Gamallo ◽  
Miguel González
Keyword(s):  
Hydrogen Atom ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Hydrogen Atom Transfer ◽  
Transfer Reactions ◽  
Atom Transfer ◽  
Title Reaction ◽  
Channel Potential ◽  
Energy Surfaces

The dynamics of the title reaction was studied using mainly the quasiclassical trajectory (QCT) method on the ground 12A′′ (OH+ channel) and first excited 12A′ (OH channel) potential energy surfaces (PESs) employing ab initio analytical representations of the PESs developed by us.

scholarly journals Effect of high pressure on the topography of potential energy surfaces

2016 ◽  
Vol 94 (12) ◽  
pp. 1057-1064 ◽  
Author(s):  
Jacob Spooner ◽  
Brandon Smith ◽  
Noham Weinberg
Keyword(s):  
High Pressure ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Chemical Compounds ◽  
Transfer Reactions ◽  
Reaction Systems ◽  
Elevated Pressures ◽  
Chemical Effects ◽  
Condensed Phase Reactions ◽  
Energy Surfaces

Properties and reactivity of chemical compounds change dramatically at elevated pressures. Since kinetics and mechanisms of condensed-phase reactions are described in terms of their potential energy (PESs) or Gibbs energy (GESs) surfaces, chemical effects of high pressure can be assessed through analysis of pressure-induced deformations of GESs of solvated reaction systems. We discuss general trends expected for such changes and use quantum mechanical calculations to construct PESs of compressed species for hydrogen and methyl transfer reactions.

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