A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation

2012 ◽  
Vol 136 (3) ◽  
pp. 034103 ◽  
Author(s):  
Hameth Ndome ◽  
Ralph Welsch ◽  
Wolfgang Eisfeld
Keyword(s):  
Potential Energy ◽  
Asymptotic Representation ◽  
Potential Energy Surfaces ◽  
New Method ◽  
Spin Orbit ◽  
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 Potential energy surfaces for the HBr+ + CO2 → Br + HOCO+ reaction in the HBr+ 2Π3/2 and 2Π1/2 spin-orbit states

2015 ◽  
Vol 142 (10) ◽  
pp. 104302 ◽  
Author(s):  
Rui Sun ◽  
Giovanni Granucci ◽  
Amit K. Paul ◽  
Matthew Siebert ◽  
Hongliang J. Liang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Spin Orbit ◽  
Energy Surfaces
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