| PHYS | Thursday, April 10, 2008 | ||
1:20 PM-5:20 PM Morial Convention Center -- Rm. 342, Oral | |||
Computational Spectroscopy | |||
| NMR and Rotational Spectroscopy | |||
| Sponsored by: | PHYS | ||
| Organizer: | Krishnan Raghavachari | ||
| Organizer, Presiding: | H. Bernhard Schlegel | ||
| 1:20 PM | 701 | Two applications of computational spectroscopy: IR spectra of polycyclic aromatic hydrocarbons, and protein structural information from NMR shifts Peter Pulay, Alan R. Ford, Anthony M Chuma | |
| 2:00 PM | 702 | Superresolution methods of spectral analysis and their applications to the nuclear magnetic resonance spectroscopy Vladimir A. Mandelshtam | |
| 2:40 PM | 703 | Structures and vibrational frequencies of small water-benzene complexes: A quantum chemistry study Lyudmila V. Slipchenko, Mark S. Gordon | |
| 3:00 PM | 704 | Ab initio potential energy surfaces and vibrational configuration interaction calculations of (H2O)2 and (H2O)3 Yimin Wang, Bastiaan J. Braams, Joel M. Bowman | |
| 3:20 PM | Intermission | ||
| 3:40 PM | 705 | Calculation of highly accurate rovibrational spectra for molecules containing a large-amplitude motion: Ammonia Timothy J. Lee, Xinchuan Huang, David W. Schwenke, Joel M. Bowman | |
| 4:20 PM | 706 | Applications of computational vanadium-51 NMR spectroscopy Michael Bühl | |
| 5:00 PM | 707 | Improving predictions of NMR chemical shifts in aromatic systems by a self-consistent reaction field continuum model Yong Zhang, Dushyant Mukkamala, Eric Oldfield | |
Previous Session -- Computational Spectroscopy
Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008