An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation
نویسندگان
چکیده
منابع مشابه
Accurate and efficient method for predicting thermochemistry of polycyclic aromatic hydrocarbons - bond-centered group additivity.
A self-consistent estimation method for the thermochemical properties of polycyclic aromatic hydrocarbons (PAH) is presented. This method is based on enthalpies of formation (DeltaHf(degrees), entropies (S(degrees)298, and heat capacities (C(degrees)p obtained from B3LYP/6-31G(d) calculations of the total energies and frequencies for 139 PAHs, including C(60) and C(70) fullerenes. The enthalpie...
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ژورنال
عنوان ژورنال: International Journal of Chemical Kinetics
سال: 2018
ISSN: 0538-8066
DOI: 10.1002/kin.21158