A computer program, THERGAS, for thé automatic computation of ΔfH°, S° and [Math] of molecules and free radicals in the gas phase has been developed. The calculations use the methods of S.W. Benson: bond and group additivity with ring, cis, ortho, gauche, symmetry and optical isomer corrections - analysis of differences (symmetries, optical isomers, spin, translation, external rotation, vibrations, moments of inertia, potential barriers and BDE) between a free radical R• and its parent molecule RH.The only input to the computer is the molecular formula of species, all the computations are achieved completely automatically
Advisors: Victor Ryzhov.Committee members: David Ballantine; Sherine Elsawa; Jim Horn; Chong Zheng.I...
A general computer program for chemical equilibrium and rocket performance calculations was written ...
The theory of harmonic force constant refinement calculations is reviewed, and a general-purpose pro...
A computer program, THERGAS, for thé automatic computation of ΔfH°, S° and [Math] of molecules and f...
The application of IR–spectroscopy supplemented by method of isodesmic (formal) reactions which char...
Computer program calculates ideal gas thermodynamic properties for any species for which molecular c...
Free Radicals are very important in atmospheric chemistry for its high reactivity and high concentra...
Computational thermochemistry can be a complicated multistep process, but in recent years has become...
Experimental or predicted energy level data and molecular constants can be used to calculate the par...
Knowledge of the thermochemistry of molecules is of major importance in the chemical sciences and is...
A set of indigenously developed computer programs for ab-initio Hartree-Fock calculations on both cl...
Recently the computer graphics systems and memory capabilities necessary to perform detailed chemica...
Rapid computation of equilibrium, chemical composition, and thermodynamic properties of argon-oxygen...
Computer program is described for numerical solution of chemical equilibria in complex systems by us...
A program (CINDO, QCPE No. 240) capable of calculating CNDO and INDO wavefunctions for open and clos...
Advisors: Victor Ryzhov.Committee members: David Ballantine; Sherine Elsawa; Jim Horn; Chong Zheng.I...
A general computer program for chemical equilibrium and rocket performance calculations was written ...
The theory of harmonic force constant refinement calculations is reviewed, and a general-purpose pro...
A computer program, THERGAS, for thé automatic computation of ΔfH°, S° and [Math] of molecules and f...
The application of IR–spectroscopy supplemented by method of isodesmic (formal) reactions which char...
Computer program calculates ideal gas thermodynamic properties for any species for which molecular c...
Free Radicals are very important in atmospheric chemistry for its high reactivity and high concentra...
Computational thermochemistry can be a complicated multistep process, but in recent years has become...
Experimental or predicted energy level data and molecular constants can be used to calculate the par...
Knowledge of the thermochemistry of molecules is of major importance in the chemical sciences and is...
A set of indigenously developed computer programs for ab-initio Hartree-Fock calculations on both cl...
Recently the computer graphics systems and memory capabilities necessary to perform detailed chemica...
Rapid computation of equilibrium, chemical composition, and thermodynamic properties of argon-oxygen...
Computer program is described for numerical solution of chemical equilibria in complex systems by us...
A program (CINDO, QCPE No. 240) capable of calculating CNDO and INDO wavefunctions for open and clos...
Advisors: Victor Ryzhov.Committee members: David Ballantine; Sherine Elsawa; Jim Horn; Chong Zheng.I...
A general computer program for chemical equilibrium and rocket performance calculations was written ...
The theory of harmonic force constant refinement calculations is reviewed, and a general-purpose pro...