Abstract
The 1(n→π ∗) electron transition of pyrimidine in liquid water was studied theoretically and the structure of the pyrimidine–water system was determined. The method combines multiconfigurational self-consistent quantum calculations in the description of the solute molecule with molecular dynamics calculations in the description of the solvent. It was shown that the solvent becomes more structured around the solute as the solute polarizes. The model adequately reproduces the experimental induced dipole moment and solvent shift. The contributions of the different components of the interaction energy to the solvent shift are also discussed.
Sign-in/Register to access full text options 
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.
