Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
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 …