UT theoretical chemistry code forum

Posted: **Wed Jun 19, 2013 2:23 pm**

Hi,

I was just wondering why is the Unit of frequencies obtained from the DynMat calculations in cm ^-1?
Shouldn't it be in units of time ^-1, ie second ^-1 or Hz ?

Thanks..

Posted: **Wed Jun 19, 2013 3:31 pm**

Chemists like wavenumbers; use the speed of light to convert.

Posted: **Wed Jun 19, 2013 5:15 pm**

Oh, I got it. Thank you very much.

However, two different definitions of wavenumbers are there.
How is it defined here? Is it 1/wavelength, or (2*pi)/wavelength ?

Posted: **Wed Jun 19, 2013 5:34 pm**

1/wavelength; consistent with almost all spectroscopy data.

UT theoretical chemistry code forum

Units of frequency obtained in Dynamical Matrix calculations

Units of frequency obtained in Dynamical Matrix calculations

Re: Units of frequency obtained in Dynamical Matrix calculat

Re: Units of frequency obtained in Dynamical Matrix calculat

Re: Units of frequency obtained in Dynamical Matrix calculat