Karl K. Irikura -- publications
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Dynamics of DNA Oligomers. Tidor, Bruce;
Irikura, Karl K.; Brooks, Bernard R.; Karplus, Martin. J. Biomolec.
Struct. Dyn. 1983, 1, 231-252.
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Transition from B to Z DNA: Contribution of Internal
Fluctuations to the Configurational Entropy Difference. Irikura,
K. K.; Tidor, B.; Brooks, B. R.; Karplus, M. Science (Washington, D.
C.) 1985, 229, 571-572.
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Steric Effects on the Synthesis, Structure, Reactivity
and Selectivity of t-Phosphine Rhodium Complex Hydroformylation
Catalysts. Oswald, A. A.; Hendriksen, D. E.; Kastrup, R. V.;
Irikura, K.; Mozeleski, E. J.; Young, D. A. Phosphorus, Sulfur
and Silicon and the Related Elements 1987, 30, 237-240.
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Thermochemistry of Silaethylene and Methylsilylene
from Experiment and Theory. Shin, Seung Koo; Irikura, Karl K.;
Beauchamp, J. L.; Goddard, W. A. III. J. Am. Chem. Soc. 1988,
110,
24-30.
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Osmium Tetroxide and Its Fragment Ions in the
Gas Phase: Reactivity with Hydrocarbons and Small Molecules.
Irikura, Karl K.; Beauchamp, J. L. J. Am. Chem. Soc. 1989,
111,
75-85.
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Prospects for the Involvement of Transition Metals
in the Chemistry of Diffuse Interstellar Clouds: Formation of FeH+
by Radiative Association. Irikura, Karl K.; Goddard, W. A. III;
Beauchamp, J. L. Int. J. Mass Spectrom. Ion Proc. 1990, 99,
213-222.
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Gas-Phase Synthesis of Metalloporphyrin Ions.
Irikura, Karl K.; Beauchamp, J. L. J. Am. Chem. Soc. 1991,
113,
2767-2768.
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Methane Oligomerization in the Gas Phase by Third-Row
Transition Metal Ions. Irikura, Karl K.; Beauchamp, J. L. J.
Am. Chem. Soc. 1991, 113, 2769-2770.
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Electronic Structure Considerations for Methane
Activation by Third-Row Transition Metal Ions. Irikura, Karl
K.; Beauchamp, J. L. J. Phys. Chem. 1991, 95, 8344-8351.
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Singlet-Triplet Gaps in Substituted Carbenes CXY
(X, Y = H, F, Cl, Br, I, SiH3). Irikura, Karl K.;
Goddard, W. A. III; Beauchamp, J. L. J. Am. Chem. Soc. 1992,
114,
48-51.
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Electronic Spectrum of the SiCl3 Radical.
Irikura, K. K.; Johnson, R. D. III; Hudgens, J. W. J. Phys. Chem.1992,
96,
4306-4310.
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Detection of CH2 (X 3B1)
Radicals by 3+1 Resonance Enhanced Multiphoton Ionization Spectroscopy.
Irikura, K. K.; Hudgens, J. W. J. Phys. Chem. 1992, 96,
518-519.
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Two New Electronic States of CH2.
Irikura, K. K.; Johnson, R. D. III; Hudgens, J. W. J. Phys. Chem.1992,
96,
6131-6133.
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Detection of 11BF and 10BF
by Resonance-Enhanced Multiphoton Ionization Spectroscopy. Irikura,
K. K.; Johnson, R. D. III; Hudgens, J. W. Appl. Phys. Lett. 1993,
62,
1697-1698.
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A New Rydberg Series in Atomic Boron.
Irikura, K. K.; Johnson, R. D. III; Hudgens, J. W. J. Opt. Soc. Am.
B 1993, 10, 763-764.
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New Ways to Optically Detect CH2 and
HCF Radicals Using Resonance Enhanced Multiphoton Ionization Spectroscopy.
Hudgens, J. W.; Johnson, R. D. III; Irikura, K. K. In Laser Techniques
for State-Selected and State-to-State Chemistry; Ng, C.-Y., Ed.; Proc.
SPIE--Int. Soc. Opt. Eng. 1993, 1858, 15-21.
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Energetics of Third-Row Transition Metal Methylidene
Ions MCH2+ (M = La, Hf, Ta, W, Re, Os, Ir, Pt, Au).
Irikura, K. K.; Goddard, W. A. III J. Am. Chem. Soc. 1994,
116,
8733-8740.
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Excited Electronic States of PF2.
Johnson, R. D. III; Irikura, K. K. Chem. Phys. Lett. 1994,
228,
273-278.
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New Spectroscopy of Free Radicals Produced by
the Reactions of Fluorine and Chlorine with Diborane. Hudgens,
Jeffrey W.; Irikura, Karl K.; Johnson, Russell D. III In Laser Techniques
for State-Selected and State-to-State Chemistry; Hepburn, John W.,
Ed.; Proc. SPIE--Int. Soc. Opt. Eng. 1994, 2124, 108-115.
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Post-Ionization Chemical Separation: A Mass-Spectrometric
Technique for Isotopic Analysis of Mixtures. Irikura, Karl K.;
Fowles, Edmund H.; Beauchamp, J. L. Analyt. Chem. 1994, 66,
3447-3448.
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Matrix Isolation Study of the Interaction of Excited
Neon Atoms with CF4. Infrared Spectra of CF3+
and CF3-. Forney,
D.; Jacox, M. E.; Irikura, K. K. J. Chem. Phys. 1994, 101,
8290-8296.
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Structure and Thermochemistry of Sulfur Fluorides
SFn and Their Ions SFn+
(n = 1-5). Irikura, K. K. J. Chem. Phys. 1995,
102,
5357-5367.
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Spectroscopy of the Fluoromethylene Radicals HCF
and DCF by 2+1 Resonance Enhanced Multiphoton Ionization Spectroscopy and
by ab Initio Calculation. Irikura, K. K.; Hudgens, J. W.; Johnson,
R. D. III J. Chem. Phys. 1995, 103, 1303-1308.
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Matrix Isolation Study of the Interaction of Excited
Neon Atoms with SiF4. Infrared Spectra of SiF3+
and SiF3-. Jacox,
M. E.; Irikura, K. K.; Thompson, W. E. J. Chem. Phys. 1995,
103, 5308-5314.
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Thermochemistry of Disulfur Decafluoride, S2F10.
Irikura,
Karl K. J. Chem. Phys. 1995, 103, 10162-10168.
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Protonated para-Benzoquinone. Irikura,
Karl K.; Meot-Ner, M; Sieck, L. Wayne; Fant, Andrew D.; Liebman, Joel F.
J. Org. Chem. 1996, 61, 3167-3171.
(reprint)
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Matrix Isolation Study of the Interaction of Excited
Neon Atoms with BCl3. Infrared Spectra of BCl3+,
BCl2+, and BCl3-.
Jacox, Marilyn E.; Irikura, Karl K.; Thompson, Warren E. J. Chem. Phys.1996,
104,
8871-8878.
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Microwave Spectrum, Large-amplitude Motions, and
ab Initio Calculations for N2O5. Grabow,
J.-U.; Andrews, A. M.; Fraser, G. T.; Irikura, K. K.; Suenram, R. D.; Lovas,
F. J.; Lafferty, W. J.; Domenech, J. L. J. Chem. Phys. 1996,
105,
7249-7262.
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The Vibrational Spectra of Molecular Ions Isolated
in Solid Neon. XIV. CH3F+, CH3Cl+,
CH3Br+,
and Their Ylidion Isomers. Lugez, Catherine L.; Forney, Daniel;
Jacox, Marilyn E.; Irikura, Karl K. J. Chem. Phys. 1997,
106, 489-503.
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Nearly ab Initio Thermochemistry: The Use of Reaction
Schemes. Application to IO and HOI. Hassanzadeh, P.; Irikura,
K. K. J. Phys. Chem. A 1997, 101, 1580-1587.
(reprint)
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Electronic Structure of the BF2 Radical
Determined by ab initio Calculations and Resonance Enhanced Multiphoton
Ionization Spectroscopy. Atkinson, Dean B.; Irikura, Karl K.;
Hudgens, Jeffrey W. J. Phys. Chem. A 1997, 101, 2045-2049.
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Rotational and Vibrational Spectroscopy and Ideal
Gas Heat Capacity of HFC 134a (CF3CFH2).
Xu, Li-Hong; Andrews, A. M.; Fraser, G. T.; Lovas, F. J.; Cavanagh, R.
R.; Grabow, J.-U.; Stahl, W.; Irikura, K. K.; Crawford, M. K.; Smalley,
R. J. J. Phys. Chem. A 1997, 101, 2288-2297.
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Summary Report: Symposium on Computational Thermochemistry
(Computers in Chemistry Division, American Chemical Society, 212th National
Meeting, Orlando, Florida, August 25-29, 1996).* Irikura, Karl
K.; Frurip, David J. NISTIR 5973, 1997. Text
(pdf)
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Ab Initio Ionization and Excitation Spectra Involving
IO (X 2P) and IO+ (X 3S-,
a 1D, b 1S+).
Hassanzadeh, Parviz; Irikura, Karl K.; Johnson, Russell D. III J. Phys.
Chem. A 1997,
101, 6897-6902.
(reprint)
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Computational Thermochemistry. Irikura,
Karl K.; Frurip, David J. In Computational Thermochemistry: Prediction
and Estimation of Molecular Thermodynamics; Irikura, Karl K.; Frurip,
David J., Eds.; ACS Symp. Ser. 677; ACS: Washington DC, 1998.
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Essential Statistical Thermodynamics.*
Irikura, Karl K. In Computational Thermochemistry: Prediction and Estimation
of Molecular Thermodynamics; Irikura, Karl K.; Frurip, David J., Eds.;
ACS Symp. Ser. 677; ACS: Washington DC, 1998. Text
(pdf)
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Worked Examples.* Irikura, Karl K.;
Frurip, David J. In Computational Thermochemistry: Prediction and Estimation
of Molecular Thermodynamics; Irikura, Karl K.; Frurip, David J., Eds.;
ACS Symp. Ser. 677; ACS: Washington DC, 1998.
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Glossary of Common Terms and Abbreviations in
Quantum Chemistry.* Irikura, Karl K. In Computational Thermochemistry:
Prediction and Estimation of Molecular Thermodynamics; Irikura, Karl
K.; Frurip, David J., Eds.; ACS Symp. Ser. 677; ACS: Washington DC, 1998.
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Experimental and ab Initio Study of the Infrared
Spectra of Ionic Species Derived from PF5, PF3, and
F3PO and Trapped in Solid Neon. Lugez, Catherine
L.; Irikura, Karl K.; Jacox, Marilyn E. J. Chem. Phys. 1998,
108,
8381-8393.
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Vibrational Anharmonicities from Estimated Fourth
Derivatives: Diatomic Molecules. Hassanzadeh, Parviz;
Irikura, Karl K. J. Comput. Chem. 1998, 19,
1315-1324.
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Infrared Spectra of Molecular Ions Derived from
the Hydrogen and Methyl Halides Trapped in Solid Neon. Lugez,
Catherine L.; Forney, Daniel; Jacox, Marilyn E. Irikura, Karl K.; Thompson,
Warren E. J. Mol. Struct. 1998, 449, 111-118.
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Systematic Errors in ab Initio Bond Dissociation
Energies. Irikura, Karl K. J. Phys. Chem. A
1998, 102, 9031-9039.
(reprint)
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Gas Phase Thermochemistry of Iron Oxides and Hydroxides:
Portrait of a Super-Efficient Flame Suppressant. Kellogg,
C. Brian; Irikura, Karl K. J. Phys. Chem. A. 1999,
103,
1150-1159.
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Acetylacetonate (acac) Anion in the Gas Phase:
Predicted Structures, Vibrational Spectra, and Photodetachment Energies.
Irikura, Karl K. Int. J. Mass Spectrom. 1999, 185/186/187,
577-587.
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Extracting Thermochemical Information from ab
Initio Data. Irikura, Karl K. In Energetics of
Stable Molecules and Reactive Intermediates; Minas da Piedade, M. E.,
Ed.; Kluwer: Dordrecht, 1999.
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The Ionization Energy of CF3:
When Does Entropy Matter in Gas-phase Reactions?
Irikura, Karl K. J. Am. Chem. Soc. 1999, 121,
7689-7695.
(reprint)
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Predicting Unexpected Chemical Reactions by Isopotential
Searching. Irikura, Karl K.; Johnson,
R. D. III J. Phys. Chem. A, 2000, 104, 2191-2194.
(reprint)
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Electronic Structure of BCl Determined by Ab Initio
Calculations and Resonance-Enhanced Multiphoton Ionization Spectroscopy.
Irikura, Karl K.; Johnson, R. D. III; Hudgens, J. W. J. Phys.
Chem. A 2000, 104, 3800-3805.
(reprint)
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Electron-Impact Total Ionization Cross Sections
of Molecular Ions.* Kim, Yong-Ki;
Irikura, Karl K.; Ali, M. A. J. Res. NIST 2000, 105,
285-291.
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Electron-Impact Total Ionization Cross Sections
of SFx (x = 1-5).
Ali, M. Asgar; Irikura, Karl K.; Kim, Yong-Ki Int. J. Mass Spectrom.
2000,
201,
187-195.
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The Reaction of BF3 with H2O.
Infrared Spectrum of BF2OH Trapped in Solid Neon.
Jacox, Marilyn E.; Irikura, Karl K.; Thompson, Warren E., J. Chem.
Phys. 2000, 113, 5705-5715.
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Electron-Impact Ionization Cross Sections for
Polyatomic Molecules, Radicals, and Ions.*
Kim, Yong-Ki; Irikura, Karl K., In American Institute of Physics
Conference Proceedings 543, Atomic and Molecular Data and Their Applications;
Berrington, K. A.; Bell, K. L., Eds.; American Institute of Physics:
College Park, Maryland, 2000.
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Electron-Impact Total Ionization Cross Sections
of Hydrocarbon Ions.* Irikura, Karl
K.; Kim, Yong-Ki; Ali, M. A. J. Res. NIST 2002,
107,
63-67.
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New Empirical Procedures for Improving ab Initio
Energetics. Irikura, Karl K. J.
Phys. Chem. A 2002, 106, 9910-9917.
(reprint)
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Electron-Impact Total Ionization Cross Sections
of the Chlorofluoromethanes. Irikura,
Karl K.; Ali, M. Asgar; Kim, Yong-Ki Int. J. Mass Spectrom. 2003,
222, 189-200.
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Ab Initio Characterization of the Weakly
Bound Anions ClOO- and
ArCl-.
Irikura, Karl K.
Int. J. Mass Spectrom. 2003, 228, 667-676.
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Uncertainty Associated with Virtual
Measurements from Computational Quantum Chemistry Models.
Irikura, Karl K.; Johnson, Russell D. III;
Kacker, Raghu N. Metrologia 2004, 41, 369-375.
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Mass Scaling for Vibrational Frequencies from
ab Initio Calculations.
Irikura, Karl K. Chem. Phys. Lett. 2005,
403, 275-279.
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Uncertainties in Scaling Factors for ab
Initio Vibrational Frequencies.
Irikura, Karl K.; Johnson, Russell D., III; Kacker, Raghu N.
J. Phys. Chem. A 2005, 109, 8430-8437.
(reprint)
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Performance of
Binary-Encounter Bethe (BEB) Theory for Electron-Impact Ionization
Cross-Sections of Molecules Containing Heavy Elements (Z > 10).
Scott, Gregory E.; Irikura, Karl K. Surf. Interf. Analysis,
2005, 37, 973-977.
- Electron-Impact Ionization Cross-Sections of
Molecules Containing Heavy Elements (Z > 10).
Scott, Gregory E.; Irikura, Karl K.
J. Chem. Theory Comput., 2005, 1, 1153-1161.
(reprint)
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Multi-determinant Trial Functions in the Determination of the Dissociation
Energy of the Beryllium Dimer: Quantum Monte Carlo Study.
Harkless, J. A. W.; Irikura, Karl K.
Int. J. Quantum Chem., 2006, 106, 2373-2378.
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Is NO3 Formed during the Decomposition of Nitramine Explosives?
Irikura, Karl K.; Johnson, R. D. III
J. Phys. Chem. A, 2006, 110, 13974-13978.
(reprint)
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Experimental Vibrational Zero-Point Energies: Diatomic Molecules.
Irikura, Karl K.
J. Phys. Chem. Ref. Data, 2007, 389-397.
(reprint)
- Competition between Hydrogen Abstraction and
Halogen Displacement in the Reaction of Br with CH3I,
CH3Br, and CH3Cl.
Irikura, Karl K.; Francisco, J. S.
J. Phys. Chem. A, 2007, 111, 6852-6859.
(online)
- Obtaining Molecular Thermochemistry from
Calculations.*
Irikura, Karl K.
in Modeling of Chemical Reactions ,
Carr, R. W., Ed.; Comprehensive Chemical Kinetics vol. 42; Elsevier:
Amsterdam, 2007, pp. 7-42.
- Sigma Stellation: A Design Strategy for Electron Boxes.
Irikura, Karl K.
J. Phys. Chem. A, 2008, 112, 983-988.
(reprint)
*Not peer-reviewed
Last updated 1/31/2008