Ab Initio and Density Functional Study of Thionitroso XNS and Thiazyl Isomers XSN, X = H, F, Cl, Br, OH, SH, NH~2, CH~3, CF~3, and SiF~3 (English)
- New search for: Denis, P. A.
- New search for: Ventura, O. N.
- New search for: Mai, H. T.
- New search for: Nguyen, M. T.
- New search for: Denis, P. A.
- New search for: Ventura, O. N.
- New search for: Mai, H. T.
- New search for: Nguyen, M. T.
In:
JOURNAL OF PHYSICAL CHEMISTRY A
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108
, 23
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5073-5080
;
2004
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ISSN:
- Article (Journal) / Print
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Title:Ab Initio and Density Functional Study of Thionitroso XNS and Thiazyl Isomers XSN, X = H, F, Cl, Br, OH, SH, NH~2, CH~3, CF~3, and SiF~3
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Contributors:Denis, P. A. ( author ) / Ventura, O. N. ( author ) / Mai, H. T. ( author ) / Nguyen, M. T. ( author )
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Published in:JOURNAL OF PHYSICAL CHEMISTRY A ; 108, 23 ; 5073-5080
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Publisher:
- New search for: AMERICAN CHEMICAL SOCIETY
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Publication date:2004-01-01
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Size:8 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 541 / 540
- Further information on Dewey Decimal Classification
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Classification:
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Source:
© Metadata Copyright the British Library Board and other contributors. All rights reserved.
Table of contents – Volume 108, Issue 23
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 4991
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Ab Initio Diffusion Monte Carlo Calculations of the Quantum Behavior of CH5 + in Full DimensionalityMcCoy, Anne B. / Braams, Bastiaan J. / Brown, Alex / Huang, Xinchuan / Jin, Zhong / Bowman, Joel M. et al. | 2004
- 4995
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An Accurate Theoretical Prediction of the Zero Point Vibrational Energy of CH5 +Kaledin, Alexey L. / Kunikeev, Sharif D. / Taylor, Howard S. et al. | 2004
- 4998
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Interligand Electron Transfer Dynamics in [Os(bpy)3]2+: Exploring the Excited State Potential Surfaces with Femtosecond SpectroscopyShaw, George B. / Styers-Barnett, David J. / Gannon, Erika Z. / Granger, Jeremy C. / Papanikolas, John M. et al. | 2004
- 5007
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Dielectric Relaxation Processes in Ethanol/Water MixturesSato, Takaaki / Buchner, Richard et al. | 2004
- 5016
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Spin−Orbit Effects in the Ground States of Singly Positive and Neutral V2, VNb, and Nb2: INDO/S and Empirical Model CalculationsO'Brien, Ted A. et al. | 2004
- 5026
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Spin−Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin−Orbit OperatorsRemenyi, Christian / Reviakine, Roman / Arbuznikov, Alexei V. / Vaara, Juha / Kaupp, Martin et al. | 2004
- 5034
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Infrared Photodissociation Spectroscopy of [Mg·(H2O)1-4]+ and [Mg·(H2O)1-4·Ar]+Inokuchi, Yoshiya / Ohshimo, Keijiro / Misaizu, Fuminori / Nishi, Nobuyuki et al. | 2004
- 5041
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Electron-Transfer Emission Spectra of a Cyanide-Bridged, Cr(III)/Ru(II) Donor−Acceptor Complex: High Frequency (NH and C⋮N) Vibronic Contributions from Empirical Reorganizational Energy ProfilesChen, Yuan-Jang / Xie, Puhui / Endicott, John F. et al. | 2004
- 5050
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Direct ab Initio Dynamics Study of the Unimolecular Reaction of CH2FOLuo, Qiong / Li, Qian Shu et al. | 2004
- 5057
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Transformation of Methane Hydrate to Carbon Dioxide Hydrate: In Situ Raman Spectroscopic ObservationsYoon, Ji-Ho / Kawamura, Taro / Yamamoto, Yoshitaka / Komai, Takeshi et al. | 2004
- 5060
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Substituent Effects in the Unimolecular Fragmentation of Anisole Dication Derivatives †Roithová, Jana / Schröder, Detlef / Schwarz, Helmut et al. | 2004
- 5069
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Thermal Electron Attachment to Chloroalkanes and Herschbach Ionic Morse Potentials for Carbon Tetrachloride (CCl4)Chen, Edward C. M. / Chen, Edward S. et al. | 2004
- 5073
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Ab Initio and Density Functional Study of Thionitroso XNS and Thiazyl Isomers XSN, X = H, F, Cl, Br, OH, SH, NH2, CH3, CF3, and SiF3Denis, Pablo A. / Ventura, Oscar N. / Mai, Hien Thu / Nguyen, Minh Tho et al. | 2004
- 5081
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Structure, Energetics, Electronic, and Hydration Properties of Neutral and Anionic Al3O6, Al3O7, and Al3O8 ClustersGowtham, S. / Lau, Kah Chun / Deshpande, Mrinalini / Pandey, Ravindra / Gianotto, Anita K. / Groenewold, Gary S. et al. | 2004
- 5091
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Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene ComplexesBrynda, Marcin / Wesolowski, Tomasz A. / Wojciechowski, Kamil et al. | 2004
- 5100
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Geometries and Stabilities of Re-Doped Si n (n = 1−12) Clusters: A Density Functional InvestigationHan, Ju-Guang / Ren, Zhao-Yu / Lu, Ben-Zuo et al. | 2004
- 5111
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Theoretical Prediction of Benzyne-Like Species in Pyrene DiradicalsGarcía-Cruz, I. / Martínez-Magadán, J. M. / Bofill, J. M. / Illas, F. et al. | 2004
- 5117
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Rate Constants for the Hydrogen Abstractions in the OH-Initiated Oxidation of Glycolaldehyde. A Variational Transition-state Theory CalculationOchando-Pardo, Montserrat / Nebot-Gil, Ignacio / González-Lafont, Angels / Lluch, José M. et al. | 2004
- 5126
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A Valence Bond Description of Coordinate Covalent Bonding †Fiorillo, Alyson Ann / Galbraith, John Morrison et al. | 2004
- 5131
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Local Structure around Cr3+ Ions in Dilute Acetate and Perchlorate Aqueous SolutionsBoyanov, Maxim I. / Kemner, Kenneth M. / Shibata, Tomohiro / Bunker, Bruce A. et al. | 2004