Franck-Condon Overlap Integrals: calculates the vibrational overlap integral between two nuclear wavefunctions using the formalism developed by Sharp and Rosenstock [J. Chem. Phys., 41, 3453 (1964)].

Notes: 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.

Prof. Bryan M. Wong is an assistant professor in the Department of Chemical & Environmental Engineering and Materials Science & Engineering Program at UC Riverside. He is listed in the Reviews in Computational Chemistry (Volume 27) as a researcher who "regularly publishes in journals that focus on computing at the molecular level." Prof. Wong received his Ph.D. in physical chemistry from the Massachusetts Institute of Technology (MIT) in 2007.

R. L. Thom, B. M. Wong, R. W. Field, and J. F. Stanton, "Studies of Intersystem Crossing Dynamics in Acetylene."

Researchers should cite this work as follows:

• Bryan M. Wong (2014), "Franck-Condon Overlap Integrals," https://nanohub.org/resources/21030.

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1. chemistry
2. materials science
3. MATLAB
4. physical chemistry