CHEM 744 - Comput Quantum Chemistry

Institution:

Wichita State University

Subject:

Chemistry

Description:

CHEM 744. Computational Quantum Chemistry An introduction to molecular orbital procedures and methods for calculating a wide range of physical, chemical, and electronic properties of systems large enough to be of interest to inorganic, organic, and biochemists. Using commercial molecular orbital software programs such as MOPAC, SPARTAN, and GAUSSIAN, students learn to select appropriate "model" computational procedures to predict properties of molecules and reactions. By comparison with experiment, students learn to assess the range of applicability and accuracy of the "model" methods as applied to various categories of chemical systems. Properties considered include energies and structures of molecules, ions, and transition states; vibrational frequencies, IE and RAMAN spectra; thermochemical properties, heat of formation, bond and reaction energies, isomerization energy barriers; reaction pathways; molecular orbitals, atomic charges, dipole and multipole moments, ionization potentials, bond orders; orbital energies and photoelectron spectroscopy; excited state properties, singlet and triplet surfaces. Prerequisite: CHEM 546 or equivalent (MATH 344 is necessary).

Credits:

3.00

Credit Hours:

Prerequisites:

Corequisites:

Exclusions:

Level:

Instructional Type:

Lecture

Notes:

Additional Information:

Historical Version(s):

Institution Website:

www.wichita.edu

Phone Number:

(316) 978-3456

Regional Accreditation:

North Central Association of Colleges and Schools

Calendar System:

Semester

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