Add to ORKGThe calculation of potential energy surfaces for chemical reactions was the focus of investigation. Two groups of reactions were considered: the subset of reactions important in H2 combustion, and high temperature air chemistry reactions (O + N yields NO + N and N + O2 yields NO + O)
The goal of this project was to develop computational tools for the calculation of the electronic st...
The research presented in this dissertation employs methods of quantum chemistry for the search of h...
The work completed within the grant period 10/1/91 through 12/31/93 falls primarily in the area of r...
The results of ab-initio calculations are reported for (1) small transition metal clusters and (2) p...
Quantum mechanical methods have been used to compute potential energy surfaces for chemical reaction...
A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This s...
The work on the NH + NO system which was described in the last progress report was written up and a ...
The main focus was the development, implementation, and calibration of methods for performing molecu...
The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI cal...
A manuscript describing the calculations on the (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO product chann...
One of the primary goals of NASA's high-speed research program is to determine the feasibility of de...
Effort continued through this period to refine and expand the SIRIUS/ABACUS program package for CASS...
Topics in the summary include: 1. Results of ab initio calculations and properties derived from them...
Topics in the summary include: 1. Results of ab initio calculations and properties derived from them...
The convergence of the barrier height for the O + H2 yields OH + H reaction was studied as a functio...
The goal of this project was to develop computational tools for the calculation of the electronic st...
The research presented in this dissertation employs methods of quantum chemistry for the search of h...
The work completed within the grant period 10/1/91 through 12/31/93 falls primarily in the area of r...
The results of ab-initio calculations are reported for (1) small transition metal clusters and (2) p...
Quantum mechanical methods have been used to compute potential energy surfaces for chemical reaction...
A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This s...
The work on the NH + NO system which was described in the last progress report was written up and a ...
The main focus was the development, implementation, and calibration of methods for performing molecu...
The minimum energy path for the addition of a hydrogen atom to N2 is characterized in CASSCF/CCI cal...
A manuscript describing the calculations on the (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO product chann...
One of the primary goals of NASA's high-speed research program is to determine the feasibility of de...
Effort continued through this period to refine and expand the SIRIUS/ABACUS program package for CASS...
Topics in the summary include: 1. Results of ab initio calculations and properties derived from them...
Topics in the summary include: 1. Results of ab initio calculations and properties derived from them...
The convergence of the barrier height for the O + H2 yields OH + H reaction was studied as a functio...
The goal of this project was to develop computational tools for the calculation of the electronic st...
The research presented in this dissertation employs methods of quantum chemistry for the search of h...
The work completed within the grant period 10/1/91 through 12/31/93 falls primarily in the area of r...