شماره ركورد كنفرانس :
4865
عنوان مقاله :
Collision Processes, Dynamic Parameters, Temperature Dependence of the Collisional Rate Coefficients of NH + OH and Deuterated Analogues on an Interpolated Potential Energy Surface
پديدآورندگان :
Sharafdini Raziyeh raziyesharafdini@gmail.com yasouj university؛ , Ramazani Shapour ramazani@yu.ac.ir yasouj university؛
تعداد صفحه :
2
كليدواژه :
Cross section , Isotopic substitution , Potential energy surface (PES) , Rate constant , Reaction probability
سال انتشار :
1398
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
زبان مدرك :
انگليسي
چكيده فارسي :
In this research, we report an interpolated potential energy surface (PES) from ab initio electronic energy of molecular fragments for NH + OH reaction and isotopic substitution. Classical trajectory simulations were performed on this surface to determine reaction probabilities and reaction cross sections for various channels. Nonlinear least squares fitting was applied to compute rate constants expressions and compute them as a function of the cross section.
كشور :
ايران
لينک به اين مدرک :
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