On the calculation of circular dichroism spectra using quantum wave-packet dynamics with an application to molecular dimers.
J Chem Phys
; 126(7): 074110, 2007 Feb 21.
Article
em En
| MEDLINE
| ID: mdl-17328596
ABSTRACT
Circular dichroism (CD) spectra are calculated from the Fourier transform of a time-correlation function. The latter can efficiently be evaluated by wave-packet propagation methods. This approach is similar to the time-dependent evaluation of absorption or Raman spectra. As an application, correlation functions and CD spectra for a molecular dimer are determined and compared to the case of absorption.
Buscar no Google
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2007
Tipo de documento:
Article
País de afiliação:
Alemanha