Document Type
Article
Disciplines
Physical Chemistry
Abstract
A Maple scheme for quickly parameterizing vibrational potential energy functions is presented. As an example, the potential energy function's parameters for the vibrational motions in H_2O_2 are obtained assuming the simplest potential energy function.
This paper was originally written as a research paper, but rejected by the referees. It is therefore being edited into an ``educational'' paper for student usage.
Recommended Citation
David, Carl W., "Parameterizing a Simple Potential Energy Function Appropriate for Vibrational Frequencies Using Molecular Dynamics" (2008). Chemistry Education Materials. 62.
https://digitalcommons.lib.uconn.edu/chem_educ/62
cdnt-from-java.pdf (27 kB)
Maple code for generating atom coordinates in a molecule based on the CDNT program
fortranCDNT.pdf (33 kB)
Original Fortran CDNT program, edited slightly, for generating atom coordinates of a molecule
javaCDNT.pdf (44 kB)
java version of CDNT allowing interactive atom building of molecules
H2O2_v2.pdf (198 kB)
Maple code for carrying out molecular dynamics simulation, specifically for H_2O_2, but extendable
Maple code for generating atom coordinates in a molecule based on the CDNT program
fortranCDNT.pdf (33 kB)
Original Fortran CDNT program, edited slightly, for generating atom coordinates of a molecule
javaCDNT.pdf (44 kB)
java version of CDNT allowing interactive atom building of molecules
H2O2_v2.pdf (198 kB)
Maple code for carrying out molecular dynamics simulation, specifically for H_2O_2, but extendable