Influence of Spin−Orbit Effects on Chemical Reactions:  Quantum Scattering Studies for the Cl(2P) + HCl → ClH + Cl(2P) Reaction Using Coupled ab Initio Potential Energy Surfaces†

2003 ◽  
Vol 107 (37) ◽  
pp. 7278-7289 ◽  
Author(s):  
George C. Schatz ◽  
Marlies Hankel ◽  
T. W. J. Whiteley ◽  
J. N. L. Connor
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Quantum Scattering ◽  
Spin Orbit ◽  
Energy Surfaces

Quantum scattering on coupled ab initio potential energy surfaces for the Cl(2P)+HCl→ClH+Cl(2P) reaction

2000 ◽  
Vol 2 (4) ◽  
pp. 549-556 ◽  
Author(s):  
Thomas W. J. Whiteley ◽  
Abigail J. Dobbyn ◽  
J. N. L. Connor ◽  
George C. Schatz
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Quantum Scattering ◽  
Energy Surfaces

scholarly journals Photodissociation of the CH3O and CH3S radical molecules: an ab initio electronic structure study

2017 ◽  
Vol 19 (46) ◽  
pp. 31245-31254 ◽  
Author(s):  
A. Bouallagui ◽  
A. Zanchet ◽  
O. Yazidi ◽  
N. Jaïdane ◽  
L. Bañares ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Structure Study ◽  
Spin Orbit ◽  
Energy Surfaces ◽  
Ab Initio Electronic Structure

Potential-energy surfaces and spin–orbit couplings involved in the photodissociation of the CH3O and CH3S radicals have been investigated.

scholarly journals Dynamics of chemical reactions of astrophysical interest

1997 ◽  
Vol 178 ◽  
pp. 271-280 ◽  
Author(s):  
M. Alagia ◽  
N. Balucani ◽  
L. Cartechini ◽  
P. Casavecchia ◽  
G.G. Volpi
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Experimental Results ◽  
Empirical Potential ◽  
Beam Scattering ◽  
Scattering Technique ◽  
Energy Surfaces ◽  
Semi Empirical

The dynamics of the astrophysically relevant reactions OH + H2,OH+CO,N(2D)+C2H2 and O(1D)+H2 are studied using the crossed beam scattering technique. Comparisons of the experimental results with those of dynamics calculations on ab initio and semi-empirical potential energy surfaces are discussed.

Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

2018 ◽  
Vol 20 (8) ◽  
pp. 5407-5414 ◽  
Author(s):  
François Lique ◽  
Izaskun Jiménez-Serra ◽  
Serena Viti ◽  
Sarantos Marinakis
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Inelastic Scattering ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Quantum Scattering ◽  
Collisional Excitation ◽  
Energy Surfaces

The inelastic scattering of PO (X, v = 0) has been investigated by quantum scattering calculations using a new potential energy surface.

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