Franck-Condon Overlap Integrals

MATLAB m-files to calculate vibrational overlap integrals between two nuclear wavefunctions.

The m-file overlap_integral.m calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock (J. Chem. Phys., 41:3453, 1964). This function requires the MATLAB Symbolic Toolbox in order to run correctly. The m-file make_overlap_table.m demonstrates how to use overlap_integral.m by generating Table V taken from (R. L. Thom, B. M. Wong, R. W. Field, and J. F. Stanton. J. Chem. Phys., 126: 184307, 2007). The m-files b_matrix_acetylene.m and load_acetylene_data.m are specific to acetylene and are required by make_overlap_table.m to run correctly. All files were successfully tested on MATLAB Version 7.3 with the Symbolic Math Toolbox.