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Record Details

Record 8 of 1610
IR Spectra and Bond Energies Computed Using DFT
Author and Affiliation:
Bauschlicher, Charles(NASA Ames Research Center, Moffett Field, CA United States)
Andrews, Lester(NASA Ames Research Center, Moffett Field, CA United States)
Arnold, James [Technical Monitor]
Abstract: The combination of density functional theory (DFT) frequencies and infrared (IR) intensities and experimental spectra is a very powerful tool in the identification of molecules and ions. The computed and measured isotopic ratios make the identification much more secure than frequencies and intensities alone. This will be illustrated using several examples, such as Mn(CO)n and Mn(CO)n-. The accuracy of DFT metal-ligand bond energies will also be discussed.
Publication Date: Jan 01, 2000
Document ID:
20010007246
(Acquired Jan 19, 2001)
Subject Category: ATOMIC AND MOLECULAR PHYSICS
Document Type: Preprint
Meeting Information: Pacific Basin Conference; United States
Contract/Grant/Task Num: RTOP 519-40-12
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: MOLECULES; IONS; COMPUTATION; MAGNESIUM COMPOUNDS; CARBON DIOXIDE; INFRARED RADIATION; INFRARED SPECTRA; ISOTOPES; JOINTS (JUNCTIONS); LIGANDS
Availability Source: Other Sources
Availability Notes: Abstract Only
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