Conformer specific nonadiabatic reaction dynamics in the photodissociation of partially deuterated thioanisoles (C6H5S-CH2D and C6H5S-CHD2)

2017 ◽  
Vol 19 (29) ◽  
pp. 18902-18912 ◽  
Author(s):  
So-Yeon Kim ◽  
Jeongmook Lee ◽  
Sang Kyu Kim
Keyword(s):  
Configuration Space ◽  
Reaction Dynamics ◽  
Conical Intersection ◽  
Nuclear Configuration

Multidimensional aspects of the conical intersection in the nuclear configuration space have been explored by partial H/D substitution of the methyl moiety of pre-dissociating thioanisole.

Reaction topology of excited state potential energy hypersurfaces

1983 ◽  
Vol 61 (5) ◽  
pp. 956-961 ◽  
Author(s):  
Paul G. Mezey
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Configuration Space ◽  
Mathematical Framework ◽  
Molecular Systems ◽  
Energy Expectation ◽  
State Potential ◽  
Charge Space ◽  
Reaction Topology ◽  
Nuclear Configuration

Topology ("rubber geometry") is an exceptionally suitable mathematical framework for a global quantum chemical description of the fundamental relations between nonrigid molecular systems, chemical reactions, and many photochemical processes. In Reaction Topology the concept of nuclear geometry is replaced by open subsets of an abstract nuclear configuration space nR. The ground and various excited state energy expectation value functionals induce a sequence of topologies in the nuclear configuration space nR, leading to a consistent topological description of molecular structure, excimers, exciplexes, and reaction mechanisms. Utilizing earlier results on topological properties of the abstract nuclear charge space wZ, a theorem is proven on the ordering of excited state potential energy hypersurfaces for sequences of isoelectronic molecules.

Reaction Dynamics — Recent Advances

1991 ◽  
Vol 174 (Part_2) ◽  
pp. 225-225
Author(s):  
Wolfgang Schirmer
Keyword(s):  
Reaction Dynamics ◽  
Recent Advances
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