'Water dimer' presentation slideshows

Ch121a Atomic Level Simulations of Materials and Molecules

930 views • 66 slides

Simulating the spectrum of the water dimer in the far infrared and visible

Simulating the spectrum of the water dimer in the far infrared and visible. Ross E. A. Kelly, Matt J. Barber, Jonathan Tennyson Department of Physics and Astronomy University College London Thanks to: Gerrit C. Groenenboom, Ad van der Avoird

511 views • 36 slides

Computational Spectroscopy II. ab initio Methods

Computational Spectroscopy II. ab initio Methods. Chemistry 713 Updated: January 29, 2008. (b) Optimized Structures and Rotational Constants. Calculation of the ab initio energy at a single molecular geometry my involve significant computational effort.

712 views • 25 slides

Modelling Water Dimer Band Intensities and Spectra

284 views • 20 slides

Towards Theoretical Spectroscopy of the Water Dimer

Towards Theoretical Spectroscopy of the Water Dimer. Ross E. A. Kelly , Matt J. Barber, and Jonathan Tennyson Department of Physics and Astronomy UCL Gerrit C. Groenenboom, Ad van der Avoird Theoretical Chemistry Institute for Molecules and Materials Radboud University

314 views • 18 slides