Long-Range Interaction in Some Simple Open-Shell Systems, Including Rare-Gas Sulfides:  Features of Post-Adiabatic Potentials and Couplings†

2004 ◽  
Vol 108 (41) ◽  
pp. 8731-8742 ◽  
Author(s):  
Mikhail B. Sevryuk ◽  
Lev Yu. Rusin ◽  
Simonetta Cavalli ◽  
Vincenzo Aquilanti
Keyword(s):  
Long Range ◽  
Open Shell ◽  
Rare Gas ◽  
Range Interaction ◽  
Long Range Interaction

scholarly journals Long-Range Interaction Potential of Open Shell Atoms with Neutral Molecules : Application to the Calculation of the Rate Constant for the C2H(2Σ+)+O(3P) Reaction

2011 ◽  
Vol 7 (S280) ◽  
pp. 372-382 ◽  
Author(s):  
Yuri Georgievskii ◽  
Stephen J. Klippenstein
Keyword(s):  
Long Range ◽  
Interaction Potential ◽  
Energy Levels ◽  
Open Shell ◽  
Rate Coefficients ◽  
Quantitative Prediction ◽  
Special Treatment ◽  
Range Interaction ◽  
Accurate Knowledge ◽  
Long Range Interaction

AbstractAn accurate knowledge of the long-range interaction potential for the ground and first few excited electronic states is needed for quantitative prediction of the rate coefficients for astrochemical reactions at low temperatures. Some reactions important for astrochemical modeling include an open-shell atom as one of the fragments. Due to the interplay between the spin-orbit and quadrupole interactions such reactions require a special treatment. In this paper we derive the general expressions for the energy levels for such systems, apply them to the C2H(2Σ+)+O(3P) reaction, and compare the results with ab initio calculations.

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