The effect of stoichiometry on ab initio-based thermochemistry predictions

pKa predictions of some aniline derivatives by ab initio calculations

: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...

Thermochemistry of Aluminum Species for Combustion Modeling from Ab Initio Molecular Orbital Calculations

High accuracy ab initio methods for computational thermochemistry have been applied to aluminum compounds expected to be present during combustion of aluminum particles. The computed enthalpies of formation at 298.15 K agree well with experimental values from the literature for AlCl, AlCl3, AlO, AlOAl, linear OAlO, planar Al2O2, AlOH, AlH, and AlN. The agreement is fair for AlCl2. Major revisio...

AB INITIO THERMOCHEMISTRY OF ATMOSPHERICALLY IMPORTANT SMALL MOLECULES AND RADICALS Doctoral (Ph.D.) theses

Application of the HEAT Protocol on Select Commonly Studied Chemical Species

The High accuracy extrapolated ab initio thermochemistry (HEAT) protocol has been applied to a variety of commonly studied chemical species in order to obtain the thermodynamic energy values of their relevant states – primarily ground states but not necessarily. The work aims to extend the growing list of molecules already treated by the protocol, computed purely from theoretical standpoint wit...

Thermochemistry of 2- and 3-acetylthiophenes: calorimetric and computational study.

The relative stabilities of 2- and 3-acetylthiophenes have been evaluated by experimental thermochemistry and the results compared to high-level ab initio calculations. The enthalpies of combustion, vaporization, and sublimation were measured by rotating-bomb combustion calorimetry, Calvet microcalorimetry, correlation gas chromatography, and Knudsen effusion techniques and the gas-phase enthal...