Franck-Condon Overlap Integrals 1.0

Date Added: May 19, 2013 | Visits: 458

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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.

Requirements: No special requirements

Platforms: Matlab

Keyword: Acetylene, Correctly, Demonstrates, Field, Files, Generating, Load Acetylene Datam, Make Overlap Tablem, Matrix Acetylenem, Mfiles, Order, Required, Specific, Stanton, Successfully, Table, Tested, Version

Users rating: 0/10

License: Freeware

Size: 102.4 KB

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