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B=b_matrix_acetylene(zmat) % This function (b_matrix_acetylene.m) processes and outputs the
[L_internal_s1,L_internal_t3,... % This function (load_acetylene_data.m) processes and outputs the
make_overlap_table This function (make_overlap_table.m) demonstrates how to use
overlap=overlap_integral(L_pr... % This function (overlap_integral.m) calculates the vibrational
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Franck-Condon Overlap Integrals

14 May 2007 (Updated 16 May 2007)

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

File Information
Description	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.
Required Products	Symbolic Math Toolbox
MATLAB release	MATLAB 7.3 (R2006b)

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Everyone's Tags	chemistry, physics, quantum chemistry vibrations franckcondon overlap integrals
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Tag	Applied By	Date/Time
chemistry	Bryan Wong	22 Oct 2008 09:12:43
physics	Bryan Wong	22 Oct 2008 09:12:43
quantum chemistry vibrations franckcondon overlap integrals	Bryan Wong	22 Oct 2008 09:12:43