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Decoding Pure Rotational Molecular Spectra for Asymmetric Molecules
Pure Rotational Molecular Spectra Asymmetric Molecules Chemical Physics
2012/4/24
In this paper we demonstrate how asymmetric molecular rotational spectra may be introduced to students both "pictorially" and with simple formulae. It is shown that the interpretation of such spectra ...
Role of quantum nuclei and local fields in the x-ray absorption spectra of water and ice
Role of quantum nuclei local fields the x-ray absorption spectra of water and ice Chemical Physics
2012/4/19
We calculate the x-ray absorption spectra of liquid water at ambient conditions and of hexagonal ice close to melting, using a static GW approach that includes approximately local field effects. Quant...
Theoretical Study on Raman Spectra of Aqueous Peroxynitric Acid
Aqueous peroxynitric acid Raman Theoretical study
2012/4/5
Using density functional theory and polarizable continuum models, we study the Raman spectra of aqueous peroxynitric acid. The calculated results indicate that the solvent effect has significant influ...