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Record Details

Record 35 of 2471
Chemistry by Way of Density Functional Theory
Author and Affiliation:
Bauschlicher, Charles W., Jr.(NASA Ames Research Center, Moffett Field, CA United States)
Ricca, Alessandra(NASA Ames Research Center, Moffett Field, CA United States)
Partridge, Harry(NASA Ames Research Center, Moffett Field, CA United States)
Langohff, Stephen R.(NASA Ames Research Center, Moffett Field, CA United States)
Arnold, James O. [Technical Monitor]
Abstract: In this work we demonstrate that density functional theory (DFT) methods make an important contribution to understanding chemical systems and are an important additional method for the computational chemist. We report calibration calculations obtained with different functionals for the 55 G2 molecules to justify our selection of the B3LYP functional. We show that accurate geometries and vibrational frequencies obtained at the B3LYP level can be combined with traditional methods to simplify the calculation of accurate heats of formation. We illustrate the application of the B3LYP approach to a variety of chemical problems from the vibrational frequencies of polycyclic aromatic hydrocarbons to transition metal systems. We show that the B3LYP method typically performs better than the MP2 method at a significantly lower computational cost. Thus the B3LYP method allows us to extend our studies to much larger systems while maintaining a high degree of accuracy. We show that for transition metal systems, the B3LYP bond energies are typically of sufficient accuracy that they can be used to explain experimental trends and even differentiate between different experimental values. We show that for boron clusters the B3LYP energetics are not as good as for many of the other systems presented, but even in this case the B3LYP approach is able to help understand the experimental trends.
Publication Date: Jan 01, 1996
Document ID:
20020038575
(Acquired Apr 12, 2002)
Subject Category: INORGANIC, ORGANIC AND PHYSICAL CHEMISTRY
Document Type: Preprint
Contract/Grant/Task Num: RTOP 242-80-01
Financial Sponsor: NASA Ames Research Center; Moffett Field, CA United States
Organization Source: NASA Ames Research Center; Moffett Field, CA United States
Description: 1p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: No Copyright
NASA Terms: CHEMICAL COMPOSITION; VIBRATIONAL SPECTRA; COMPUTATIONAL CHEMISTRY; FUNCTIONALS; POLYCYCLIC AROMATIC HYDROCARBONS; BORON; TRANSITION METALS; CALIBRATING; HEAT OF FORMATION
Availability Source: Other Sources
Availability Notes: Abstract Only
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