Spectroscopic investigations and potential energy surfaces of the ground and excited electronic states of 1,3-benzodioxan

2009 ◽  
Vol 131 (4) ◽  
pp. 044302 ◽  
Author(s):  
Kathleen McCann ◽  
Martin Wagner ◽  
Aaron Guerra ◽  
Paul Coronado ◽  
J. R. Villarreal ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Excited Electronic States ◽  
Spectroscopic Investigations ◽  
Energy Surfaces

INITIAL ROTATIONAL QUANTUM STATE EXCITATION AND ISOTOPIC EFFECTS FOR THE O(1D)+HCl → OH+Cl (OCl+H) REACTION

2009 ◽  
Vol 08 (supp01) ◽  
pp. 1003-1024 ◽  
Author(s):  
HUAN YANG ◽  
KE-LI HAN ◽  
SHINKOH NANBU ◽  
GABRIEL G. BALINT-KURTI ◽  
HONG ZHANG ◽  
...  
Keyword(s):  
Potential Energy ◽  
Quantum State ◽  
Potential Energy Surfaces ◽  
Branching Ratio ◽  
Electronic States ◽  
Excited Electronic States ◽  
Rotational States ◽  
State Potential ◽  
Energy Surfaces ◽  
Isotopic Effects

We present reaction probabilities, branching ratios and vibrational product quantum state distributions for the reaction O (1D)+ HCl → OH+Cl (OCl+H) , Boltzmann averaged over initial rotational quantum states at a temperature of 300 K and also for the deuterium isotopic variant. The quantum scattering dynamics are performed using the potential energy surfaces for all three contributing electronic states. Comparisons are presented with results computed using only the ground electronic state potential energy surface, with results computed using only the j = 0 initial rotational state and also with results obtained using an equal weighting for the lowest 10 rotational states. Inclusion of the higher initial rotational states significantly changes the form of the reaction probability as a function of collision energy, reducing the threshold for reaction on the 1A" and 2A' excited electronic states. We found that the combined inclusion of higher initial rotational states and all three contributing electronic states is crucial for obtaining a branching ratio that is within the range and trend given by experiment from our J = 0 calculations. Isotopic effects range from tunnelling effects for the hydrogen variant and enhancement of reactivity for the production of OD on the excited electronic states.

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