Parameterizing a Simple Potential Energy Function Appropriate for Vibrational Frequencies Using Molecular Dynamics
Data(s) |
01/01/2008
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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 |