Abstract
AbstractIn this work we discuss how environmental effects on vibrational transition moment directions for molecules dispersed in stretched films can be accounted for via the integral equation formalism polarizable continuum model (IEFPCM). In particular, effects related to the matrix polarization induced by the probing field (cavity field terms) are taken into account. Calculations are performed for three DNA‐related molecules (9‐methyladenine, 7‐methyladenine, and 2‐amino‐9‐methylpurine) for which infrared linear dichroism (IR LD) has been measured experimentally. By combining experimental data and calculations, different parameters of the film (Saupe order parameters and orientational axis direction) can be obtained and used to give “experimental” estimates of transition moment directions. The results show the importance of accounting for the environment surrounding the molecule in transition moment calculations. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
