Volume 108; Issue 7

Journal of Physical Chemistry A

Volume 108; Issue 7

1

Unusually Large Dynamic Electron Polarization in an O 2 ( 1 Δ g )−2,2,6,6-Tetramethylpiperidine-1-oxyl Radical System

Mitsui, Masaaki, Takeda, Keizo, Kobori, Yasuhiro, Kawai, Akio, Obi, Kinichi

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 129 KB

english, 2004

2

Theoretical Investigations of Anion−π Interactions: The Role of Anions and the Nature of π Systems

Kim, Dongwook, Tarakeshwar, P., Kim, Kwang S.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 216 KB

english, 2004

3

Water Dynamics: Vibrational Echo Correlation Spectroscopy and Comparison to Molecular Dynamics Simulations

Asbury, John B., Steinel, Tobias, Stromberg, C., Corcelli, S. A., Lawrence, C. P., Skinner, J. L., Fayer, M. D.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 307 KB

english, 2004

4

CASPT2//CASSCF and TDDFT//CASSCF Mapping of the Excited State Isomerization Path of a Minimal Model of the Retinal Chromophore

Fantacci, Simona, Migani, Annapaola, Olivucci, Massimo

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 103 KB

english, 2004

5

Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy: A Theoretical Study

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

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 325 KB

english, 2004

6

Topological Descriptors of the Electron Density and the Electron Localization Function in Hydrogen Bond Dimers at Short Intermonomer Distances

Pacios, Luis F.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 486 KB

english, 2004

7

Density Functional Theory Studies of the Co(Cp) 2 |V(CO) 6 Radical-Pair System

Sando, Gerald M., Spears, Kenneth G.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 158 KB

english, 2004

8

Theoretical Investigation of the Low- and High-Temperature MOVPE of Zinc Selenide

Cavallotti, Carlo, Moscatelli, Davide, Carrà, Sergio

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 267 KB

english, 2004

9

Kinetics of the Cl( 2 P J ) + C 2 H 6 Reaction between 177 and 353 K

Hickson, Kevin M., Keyser, Leon F.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 173 KB

english, 2004

10

Empirical Determination of the Harmonic Force Constants in Benzene. 3. The Harmonic Frequencies

Rashev, Svetoslav, Moule, David C.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 95 KB

english, 2004

11

Electron Diffraction of Molecules in Specific Quantum States: A Theoretical Study of Vibronically Excited s -Tetrazine

Ryu, Seol, Stratt, Richard M., Baeck, Kyoung K., Weber, Peter M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 940 KB

english, 2004

12

Reaction of OH with HO 2 NO 2 (Peroxynitric Acid): Rate Coefficients between 218 and 335 K and Product Yields at 298 K

Jiménez, Elena, Gierczak, Tomasz, Stark, Harald, Burkholder, James B., Ravishankara, A. R.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 165 KB

english, 2004

13

Theoretical Determinations of Ionization Potential and Electron Affinity of Glycinamide Using Density Functional Theory

Li, Ping, Bu, Yuxiang, Ai, Hongqi

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 860 KB

english, 2004

14

Can the Methoxyradical CH 3 O Act as Sink for Cl and ClO in the Atmosphere?

Schnell, Melanie, Mühlhäuser, Max, Peyerimhoff, Sigrid D.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 140 KB

english, 2004

15

A Quantum Chemical Study of Intramolecular Charge Transfer in a Closely-Spaced, Donor−Acceptor Molecule

Amini, Ata, Harriman, Anthony

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 163 KB

english, 2004

16

Identification of the (H - )(H 2 ) 12 Hydride Anion Cluster in Solid Hydrogen

Wang, Xuefeng, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 81 KB

english, 2004

17

A Molecular Orbital Study of the Conformational Properties of Tyramine and Phenethylamine

Richardson, Patricia R., Bates, Simon P., Jones, Anita C.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 631 KB

english, 2004

18

Isolated Impact of Ruffling on the Vibrational Spectrum of Ni Porphyrins. Diagnosing Out-of-Plane Distortions

Tsai, Hui-Hsu (Gavin), Simpson, M. Cather

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 140 KB

english, 2004

19

Oxidation of Alkali-Metal Atoms with Nitrous Oxide: Molecular Mechanisms from First Principles Calculations

Tishchenko, Oksana, Vinckier, Christian, Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 151 KB

english, 2004

20

Guiding Function and Basis Function Optimization in Correlation Function Quantum Monte Carlo Calculations of Vibrational Excited States in Molecules

Prudente, Frederico V., Costa, Luis S., Acioli, Paulo H.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 78 KB

english, 2004

21

Branching Fractions for H 2 O Forming Channels of the Reaction of OH Radicals with Acetaldehyde

Butkovskaya, N. I., Kukui, A., Le Bras, G.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 150 KB

english, 2004

22

Flash Photolysis of the Naphthyl Azides with UV−Vis and IR Detection of Intermediates

Tsao, Meng-Lin, Platz, Matthew S.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 165 KB

english, 2004

23

Spectroscopic, Kinetic, and Structural Properties of Rotamers of the 2-Vinylpyridinium Ylide of Phenylchlorocarbene

Bonneau, Roland, Collado, Daniel, Dalibart, Michel, Liu, Michael T. H.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 195 KB

english, 2004

24

Anionic Species (FH) x F - in Room-Temperature Molten Fluorides (CH 3 ) 4 NF· m HF

Shodai, Yoshio, Kohara, Shinji, Ohishi, Yasuo, Inaba, Minoru, Tasaka, Akimasa

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 141 KB

english, 2004

25

Application of Fluorescence Spectroscopy To Study the State of Water in Aerosols

Choi, Man Yee, Chan, Chak K., Zhang, Yun-Hong

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 109 KB

english, 2004

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