TITLE:

DISSERTATION PROPOSAL PRESENTATION: VIBRATIONAL DYNAMICS ON MULTIDIMENSIONAL ANHARMONIC SURFACES OF FREE RADICALS AND FLOPPY MOLECULES (No. 83)

DATE:

Friday, August 26th, 2005

TIME:

3:30 PM

LOCATION:

GMCS 214

SPEAKER:

Dong Xu, CSRC, San Diego State University

ABSTRACT:

Because of the anharmonicity of the potential energy surface (PES), accurate prediction of the vibrational spectroscopic properties of floppy carbon-chain free radicals and other molecules depends on high quality solution to the multidimensional vibrational Schrodinger equation. The treatment provided by available quantum chemistry packages is limited. From our previous work, the value of complementary computational and spectroscopic studies is clear and the need of guiding the experimental spectroscopic work demands the expansion of the computational arm. The development of a multidimensional vibrational Schrodinger equation solver is proposed and possible numerical techniques used in the solver are being examined. The computationally expensive nature of solving the high dimension vibrational Schrodinger requires resources supported by the state-of-art computing hardware. Funding of the proposed research will be used to purchase the necessary equipment to leverage the parallel capability and computing infrastructure at San Diego State University.

HOST:

Andrew Cooksy

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