Volume 106; Issue 50

Journal of Physical Chemistry A

Volume 106; Issue 50

1

Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy

Rey, Rossend, Møller, Klaus B., Hynes, James T.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 81 KB

english, 2002

2

Double-Proton Transfer in the Formamidine−Formamide Dimer. Post-Hartree−Fock Gas-Phase and Aqueous Solution Study

Podolyan, Yevgeniy, Gorb, Leonid, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 329 KB

english, 2002

3

Activation of Methane by Neutral Transition Metal Oxides (ScO, NiO, and PdO): A Theoretical Study

Hwang, Der-Yan, Mebel, Alexander M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 529 KB

english, 2002

4

Hydrogen Bond Dissociation and Reformation in Methanol Oligomers Following Hydroxyl Stretch Relaxation

Gaffney, K. J., Davis, Paul H., Piletic, I. R., Levinger, Nancy E., Fayer, M. D.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 165 KB

english, 2002

5

Estimation of the Vibrational Contribution to the Entropy Change Associated with the Low- to High-Spin Transition in Fe(phen) 2 (NCS) 2 Complexes: Results Obtained by IR and Raman Spectroscopy and DFT Calculations

Brehm, G., Reiher, M., Schneider, S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 801 KB

english, 2002

6

Coherent Vibrational Motion during the Excited-State Intramolecular Proton Transfer Reaction in o -Hydroxyacetophenone

Su, Charlene, Lin, Jui-Ying, Hsieh, Re-Ming R., Cheng, Po-Yuan

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 107 KB

english, 2002

7

Rotational Isomers of 1-Methoxynaphthalene: A Combined Study by Ultraviolet Laser Spectroscopy in a Supersonic Jet and ab Initio Theoretical Calculation

Mahato, K. K., Das, A., Panda, A. N., Chakraborty, Tapas, Sathyamurthy, N.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 102 KB

english, 2002

8

Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH 3 CH 2 OH, CH 3 CD 2 OH, and CD 3 CH 2 OH between 295 and 600 K

Taatjes, C. A., Christensen, L. K., Hurley, M. D., Wallington, T. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

File:

PDF, 9 KB

2002

9

The Electronic Structure and Stability of the Isomers of Octamolybdate

Bridgeman, Adam J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 313 KB

english, 2002

10

Time-Dependent Density Functional Theory Investigation of the Ground and Excited States of Coumarins 102, 152, 153, and 343

Cave, Robert J., Castner, Edward W.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 78 KB

english, 2002

11

Experimental Electron Density and Electrostatic Potential Analysis of Zinc(aspirinate) 2 (H 2 O) 2 Complex: A 3d 10 Metal Bonding to a Drug Ligand

Spasojević-de Biré, Anne, Bouhmaida, Nouzha, Kremenović, Aleksandar, Morgant, Georges, Ghermani, Nour Eddine

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 275 KB

english, 2002

12

Methyl Radical Addition to CS Double Bonds: Kinetic versus Thermodynamic Preferences

Coote, Michelle L., Wood, Geoffrey P. F., Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 139 KB

english, 2002

13

On the Addition of • OH Radicals to the Ipso Positions of Alkyl-Substituted Aromatics: Production of 4-Hydroxy-4-methyl-2,5-cyclohexadien-1-one in the Radiolytic Oxidation of p -Cresol

Schuler, Robert H., Albarran, Guadalupe, Zajicek, Jaroslav, George, M. V., Fessenden, Richard W., Carmichael, Ian

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 122 KB

english, 2002

14

Equilibrium Structure and Vibrational−Rotational Energy Levels of the X 2 A‘ SiOH/HSiO Radical System

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 48 KB

english, 2002

15

A Comprehensive Computational Study of N 2 H + −X (X = He, Ne, Ar, Kr, Xe, and H 2 ) Complexes

Sheng, Yinghong, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 71 KB

english, 2002

16

Ab Initio Prediction of the Equilibrium Structure and Vibrational−Rotational Energy Levels of Fluorofulminate

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 43 KB

english, 2002

17

Predissociation and Vibrational Relaxation in the B State of I 2 in a Kr Matrix

Gühr, M., Bargheer, M., Dietrich, P., Schwentner, N.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 197 KB

english, 2002

18

Structures of Diethynyl Sulfide and Bis(phenylethynyl) Sulfide

Matzger, Adam J., Lewis, Kevin D., Nathan, Colleen E., Peebles, Sean A., Peebles, Rebecca A., Kuczkowski, Robert L., Stanton, John F., Oh, Jung Jin

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 85 KB

english, 2002

19

Optimal Selection of Partial Charge Calculation Method for Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy

Ruzsinszky, Adrienn, Van Alsenoy, Christian, Csonka, Gábor I.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 234 KB

english, 2002

20

Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH - (H 2 O) System and Electric Dipole Properties of the Subsystems

Weck, Gaétan, Milet, Anne, Moszynski, Robert, Kochanski, Elise

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 158 KB

english, 2002

21

Structure and Vibrational Modes of the Cyanovinyl Radical: A Study by Time-Resolved Fourier Transform IR Emission Spectroscopy †

Letendre, Laura, Dai, Hai-Lung

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 75 KB

english, 2002

22

Stimulated Raman Scattering of Liquid Water under the Strong Focusing Condition: Analysis of Local Hydration Network Environments in Dilute Ethanol Solutions

Yui, Hiroharu, Kanoh, Ken-ichiro, Fujiwara, Hideyuki, Sawada, Tsuguo

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 52 KB

english, 2002

23

Structures and Energies of [Co(CO) n ] m ( m = 0, 1+, 1−) and HCo(CO) n : Density Functional Studies

Huo, Chun-Fang, Li, Yong-Wang, Wu, Gui-Sheng, Beller, Matthias, Jiao, Haijun

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 194 KB

english, 2002

24

Relative Proton Affinities from Kinetic Energy Release Distributions for Dissociation of Proton-Bound Dimers

Hache, John J., Laskin, Julia, Futrell, Jean H.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 110 KB

english, 2002

25

Reaction Kinetics of NO 2 with Resorcinol and 2,7-Naphthalenediol in the Aqueous Phase at Different pH

Gutzwiller, Lukas, George, Christian, Rössler, Elfriede, Ammann, Markus

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 95 KB

english, 2002

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