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You searched on: Author: karl irikura

Displaying records 31 to 40 of 53 records.
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31. Extracting Thermochemical Information from Ab Initio Data
Published: 12/1/1999
Author: Karl K Irikura

32. Systematic Errors in ab Initio Bond Dissociation Energies
Published: 12/1/1999
Author: Karl K Irikura

33. The Ionization Energy of CF3: When Does Entropy Matter in Gas-Phase Reactions?
Published: 12/1/1999
Author: Karl K Irikura

34. Extracting Thermochemical Information From Ab Initio Data
Published: 11/1/1999
Author: Karl K Irikura
Abstract: These are two lectures delivered at the NATO ASI on Energetics of Stable Molecules and Reactive Intermediates, Castelo Branco, Portugal, July 1998. They have been lightly edited and converted to HTML for electronic publication. Text for review is a ...

35. Gas Phase Thermochemistry of Iron Oxides and Hydroxides: Portrait of a Super-Efficient Flame Suppressant
Published: 11/1/1999
Authors: C B Kellogg, Karl K Irikura
Abstract: In the search for non-ozone depleting Halon (CF^d3^Br) replacements, several metals, including iron, have been identified as super-efficient flame suppressants. Although some thermochemical data exist for the species that are thought to be most impo ...

36. Predicting Unexpected Chemical Reactions by Isopotential Searching
Published: 10/1/1999
Authors: Karl K Irikura, Russell D Johnson III
Abstract: The reactions of a chemical system are dictated by the corresponding potential energy surface (PES). Since reasonably accurate PESs are now available from quantum chemical calculations, a great deal of chemistry can, in principle, be predicted using ...

37. The Ionization Energy of CF^d3^: When Does Entropy Matter in Gas-Phase Reactions?
Published: 9/1/1999
Author: Karl K Irikura
Abstract: A minor controversy has emerged recently over the value of the ionization energy of the trifluoromethyl radical, CF^d3^. Apparently solid evidence supports both high values, IE^da^ {nearly equal to} 9.05 eV, and low values, IE^da^ {nearly equal to} ...

38. Inexpensive Vibrational Anharmonicities from Estimated Derivatives: Diatomic Molecules
Published: 12/1/1998
Authors: P Hassanzadeh, Karl K Irikura

39. Acetylacetonate (acac) Anion in the Gas Phase: Predicted Vibrational Spectra and Photodetachment Energies
Published: 9/1/1998
Author: Karl K Irikura
Abstract: The geometry and vibrational spectrum of the gas-phase acetylacetonate anion [acac-; (CH^d3^CO)^d2^CH^u-^] are predicted using ab initio molecular orbital theory. At the MP2/6-31+G**//HF/6-31+G* level there are three stable conformers. In order of ...

40. Systematic Errors in ab Initio Bond Dissociation Energies
Published: 8/1/1998
Author: Karl K Irikura
Abstract: Bond dissociation energies (D^do^) for 41 small molecules were calculated at 19 levels of ab initio theory up to CCSD(T)/cc-pVTZ, using geometries and vibrational zero-point energies from B3LYP/6-31G* hybrid density-functional calculations. Empirica ...

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