This feels silly asking but I have a question about units using the double harmonic approximation to determine IR spectral intensities. In the double harmonic approximation the intensity is given by
the square of the derivative of the dipole with respect to a normal mode coordinate times a...
Hello,
My question stems from a research project of mine involving taking the normal modes of clusters of molecules from a potential. I was curious of the interpretation that can be made of normal mode vectors at a non-equilibrium structure, i.e something following a MD trajectory beginning at...
Hello,
My question stems from a research project of mine involving taking the normal modes of clusters of molecules from a potential. I was curious of the interpretation that can be made of normal mode vectors at a non-equilibrium structure, i.e something following a MD trajectory beginning at...
Thanks DrDu.
That paper lead me in the right direction. In case anyone else is interested this paper is a big help. http://pubs.acs.org/doi/abs/10.1021/jp960698w
Take the case of a bath/system of water. A photon of light is allowed to interact with one molecule of water giving it let's say 3200 1/cm exciting a "symmetric" stretch or some normal mode of the system similar to a symmetric stretch. The molecule will begin to vibrate but as time goes on...