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Full-Text Articles in Physical Sciences and Mathematics
Non-Adiabatic Energy Surfaces Of The B+H2 Systems, Lachlan T. Belcher
Non-Adiabatic Energy Surfaces Of The B+H2 Systems, Lachlan T. Belcher
Theses and Dissertations
In order to solve the dynamics of a system, the kinetic energy operator of the Hamiltonian must be diagonalized. Diagonalization requires rotation of the system into a non-adiabatic representation. This rotation is a coupling angle determined by the derivative coupling terms. Derivative coupling terms are calculated using Columbus and Brooklyn, software packages. Separation of internal dynamics characterized by Jacobi coordinates, and external dynamics characterized by a set of Euler angles and the center of mass position, requires a transformation from Cartesian coordinates to Jacobi coordinates required for subsequent dynamical calculations. Previous attempts to solve for non-adiabatic energy surfaces in this …
Use Of Quantum Mechanical Calculations To Investigate Small Silicon Carbide Clusters, Jean W. Henry
Use Of Quantum Mechanical Calculations To Investigate Small Silicon Carbide Clusters, Jean W. Henry
Theses and Dissertations
Density Functional Theory (DFT) method was employed to model silicon carbide small clusters. Comparing the DFT calculation results with experimental results that observed by using photoelectron spectroscopy (PES), DFT predicts the same structures that experiment observed. For electron affinity, DFT results are in good agreement with experimental results, the root mean square negative offset 0.1 eV found using medium size of basis set (cc-pVDZ+) calculation. DFT results for vibrational frequencies are in good agreement with experiment results; the root mean square error is 72.5 cm-1 wave number. 16 ground state structures of SimCn (m ≤ 4, …