Volume 105; Issue 40

Journal of Physical Chemistry A

Volume 105; Issue 40

1

Ab Initio Structures and Vibrational Spectra of Li[C(CF3SO2)3] and Li[CH(CF3SO2)2]

Johansson, Patrik

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 64 KB

english, 2001

2

Two-Dimensional Penning Ionization Electron Spectroscopy of Dichlorobenzenes: Orbital Reactivity and Anisotropic Interaction of Dichlorobenzenes with He*(2 3 S)

Imura, Kohei, Kishimoto, Naoki, Ohno, Koichi

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 214 KB

english, 2001

3

An Interpretation of the Vapor Phase Second Virial Coefficient Isotope Effect: Correlation of Virial Coefficient and Vapor Pressure Isotope Effects

Van Hook, W. Alexander, Rebelo, Luis Paulo N., Wolfsberg, Max

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 204 KB

english, 2001

4

Heats of Formation from DFT Calculations: An Examination of Several Parameterizations

Guthrie, J. Peter

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 122 KB

english, 2001

5

Effect of Molecular Hydrogen on Hydrogen Peroxide in Water Radiolysis

Pastina, Barbara, LaVerne, Jay A.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 76 KB

english, 2001

6

The Effect of Solvent and Ions on the Structure and Rheological Properties of Guar Solutions

Gittings, M. R., Cipelletti, Luca, Trappe, V., Weitz, D. A., In, M., Lal, J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 90 KB

english, 2001

7

Photoinduced Electron and Proton Transfer in Phenol and Its Clusters with Water and Ammonia †

Sobolewski, Andrzej L., Domcke, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 405 KB

english, 2001

8

Ionic Liquids: Novel Media for Characterization of Radical Ions

Marcinek, Andrzej, Zielonka, Jacek, Gȩbicki, Jerzy, Gordon, Charles M., Dunkin, Ian R.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 63 KB

english, 2001

9

The 5s−4d Rydberg States of C 2 H 2 and C 2 D 2 Studied by Resonant Multiphoton Ionization and Synchrotron Radiation: Structure and Stability

Campos, A., Boyé, S., Douin, S., Fellows, C., Fillion, J. H., Shafizadeh, N., Gauyacq, D.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 99 KB

english, 2001

10

Chemical Shifts and Spin−Spin Coupling Constants in Me α- d -Xylopyranoside: A DFT Approach

Malkina, O. L., Hricovíni, M., Bízik, F., Malkin, V. G.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 82 KB

english, 2001

11

Experimental and Theoretical Electron Density Study of the Peroxo Function in Oxoperoxo(pyridine-2,6-dicarboxylato)(hexamethylphosphoramide)molybdenum(VI): Implications for Olefin Epoxidation by Peroxo Transition Metal Complexes

Macchi, P., Schultz, A. J., Larsen, F. K., Iversen, B. B.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 186 KB

english, 2001

12

S 0 and S 1 States of Monochlorophenols: Ab Initio CASSCF MO Study

Hirokawa, Shoji, Imasaka, Totaro, Imasaka, Tomoko

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 64 KB

english, 2001

13

A Model of Inhomogeneous Broadening and Pressure Induced Hole Shifts in the Optical Spectra of Organic Chromophores in Glasses

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 156 KB

english, 2001

14

Mechanisms of Formation of Vinoxy Radicals in the Reaction of O( 3 P) with Terminal Alkenes

Su, Hongmei, Bersohn, Richard

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 69 KB

english, 2001

15

Application of the Unequal Distances of Closest Approach Theory to the Analysis of Double-Layer Effects on Zn(II) Reduction at a Mercury Electrode

López-Pérez, G., Andreu, R., González-Arjona, D., Molero, M., Calvente, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 143 KB

english, 2001

16

Theoretical Conformational Analysis of 1,3-Dimethoxypropane and 14-Crown-4: Importance of Stabilizing Intramolecular Interactions

Bultinck, Patrick, Van Alsenoy, Christian, Goeminne, Andre

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 142 KB

english, 2001

17

Kinetic Equations in Hamiltonian Treatments

Finkel, Robert W.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 30 KB

english, 2001

18

Unimolecular Reactivity of Protonated α,ω-Alkanediamines in the Gas Phase

Bouchoux, Guy, Choret, Nadège, Berruyer-Penaud, Florence, Flammang, Robert

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 184 KB

english, 2001

19

Large Amplitude pH Oscillations in the Hydrogen Peroxide−Dithionite Reaction in a Flow Reactor

Kovács, Klára M., Rábai, Gyula

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 54 KB

english, 2001

20

Reactivity and Role of SO 5•- Radical in Aqueous Medium Chain Oxidation of Sulfite to Sulfate and Atmospheric Sulfuric Acid Generation

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 228 KB

english, 2001

21

Hydroxyl Radical Adducts to Pyridine. The Generation and Properties of the Elusive N -Hydroxypyridyl Radical

Vivekananda, Shetty, Wolken, Jill K., Tureček, František

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 185 KB

english, 2001

22

Evidence of A Possible Cycloaddition Channel in the Ethene + NO 3 Reaction

Cartas-Rosado, Rocío, Ruíz Santoyo, María Esther, Alvarez-Idaboy, J. Raúl, Vivier-Bunge, Annik

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 309 KB

english, 2001

23

A Comparison of Simulated and Experimental Voltammograms Obtained for the [Fe(CN) 6 ] 3-/4- Couple in the Absence of Added Supporting Electrolyte at a Rotating Disk Electrode

Stevens, N. P. C., Rooney, M. B., Bond, A. M., Feldberg, S. W.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 133 KB

english, 2001

24

Can Fulvenes Form from Enediynes? A Systematic High-Level Computational Study on Parent and Benzannelated Enediyne and Enyne−Allene Cyclizations

Prall, Matthias, Wittkopp, Alexander, Schreiner, Peter R.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 224 KB

english, 2001

25

The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He 2+ , (H 2 O) 2+ , and (NH 3 ) 2+

Grüning, M., Gritsenko, O. V., van Gisbergen, S. J. A., Baerends, E. J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 87 KB

english, 2001

26

Quantum-Chemical Modeling and Analysis of the Vibrational Structure in the Phosphorescence Spectrum of C 60

Giuffreda, Maria Grazia, Negri, Fabrizia, Orlandi, Giorgio

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 79 KB

english, 2001

27

Binary Diol−Water Systems Studied by 17 O Nuclear Magnetic Resonance Spectroscopy. Interpretation of the Effect of Diol Structure on 17 O-Water Chemical Shift. Formation of Networks of Water Molecules Stabilized by Weak C−H···O Interactions

Klein, Roger A., Pacheco, Victor

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 74 KB

english, 2001

28

Transition State Structures and Intermediates Modeling Carboxylation Reactions Catalyzed by Rubisco. A Quantum Chemical Study of the Role of Magnesium and Its Coordination Sphere

Oliva, Mónica, Safont, Vicent S., Andrés, Juan, Tapia, O.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 218 KB

english, 2001