Abstract
Quantum mechanics is used to compute ab-initio wavefunctions for several molecular systems in order to derive theoretical estimates for their structure and chemical behavior. The structure of the HO2 radical is investigated with SCF and CI wavefunctions and is predicted to have a 106.8° bond angle. The bending potential energy for C3 a species in carbon vapor, is investigated with SCF and CI wavefunctions and the results support the unusually low bending vibrational frequency previously determined experimentally. An SCF wavefunction is used to determine features of the CH3 NC → CH3 CN isomerization potential energy surface. And lastly, features of the C+ + H2 → CH+ + H reaction potential energy surfaces are determined with CI wavefunctions.
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