Parameterizing a Simple Potential Energy Function Appropriate for Vibrational Frequencies Using Molecular Dynamics


Autoria(s): David, Carl W
Data(s)

01/01/2008

Resumo

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.

Formato

application/pdf

Identificador

http://digitalcommons.uconn.edu/chem_educ/62

http://digitalcommons.uconn.edu/cgi/viewcontent.cgi?article=1063&context=chem_educ

Publicador

DigitalCommons@UConn

Fonte

Chemistry Education Materials

Palavras-Chave #molecular dynamics vibration maple fortran java #Physical Chemistry
Tipo

text