Fragment-Based Electronic Structure for Potential Energy Surfaces Using a Superposition of Fragmentation Topologies

2019 ◽  
Vol 15 (11) ◽  
pp. 5769-5786 ◽  
Author(s):  
Anup Kumar ◽  
Srinivasan S. Iyengar
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
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.

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