COMPSunday, 28 August 2005

8:10 AM-12:00 PM Washington DC Convention Center -- 152A, Oral
General Oral -- Quantum Chemistry
Organizer:Jeffry D. Madura
Presiding:Thomas J. Dick
8:10 AMAb initio quantum chemistry calculations on the stability and geometry of dimethylcyclobutadiene
Benjamin Saylor, Scott J. Kirkby
8:30 AMA theoretical study of P4O10: Vibrational analysis, infrared and Raman spectra
James O. Jensen, Ajit Banerjee, Daniel Zeroka, Clifton N Merrow, Sean J Gilliam, Scott J. Kirkby
8:50 AMEnergy storage capacity of polymeric nitrogen
Jamal Uddin, Verónica Barone, Gustavo E. Scuseria
9:10 AMInternal rotational motions of methyl, trifluoromethyl and tert-butyl groups in crystalline solids
Xianlong Wang, Frank B. Mallory, Peter Beckmann, Michelle M. Francl
9:30 AMIntermission
9:40 AMLinear carbon chains, in their stand-alone state and as incorporated species inside carbon nanotubes
Shujiang Yang, Miklos Kertesz, Á. Rusznyák, V. Zólyomi, J. Kürti
10:00 AMMulticenter covalent bonding and magnetic properties of phenalenyl and spiro-biphenalenyl radical dimers: The nature of interradical interactions in the solid state
Jingsong Huang, Miklos Kertesz
10:20 AMPrediction of mineral structures using semiempirical methods
James J. P. Stewart
10:40 AMPseudo JT origin of the geometry and possible pseudo rotations of molecular clusters X4, X=Na, Mg, Al, Si, P, S
Pablo García-Fernández, James Boggs, Isaac B Bersuker
11:00 AMIntermission
11:20 AMRadical cyclizations of vinyl and aryl radicals: 5-Exo-dig/6-endo-dig competition and elusive 5-endo-dig pathway
Manoharan Mariappan, Igor V. Alabugin
11:40 AMSuperadamantane-5 (C35H36): Structural, electronic, and vibrational properties of a medium-order diamondoid molecule
Steven L Richardson, Tunna Baruah, Mark R. Pederson

General Oral -- Quantum Chemistry -- Next Session

Symposium Grid -- Division of Computers in Chemistry -- Session Listing

The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005