Volume 107; Issue 20

Journal of Physical Chemistry A

Volume 107; Issue 20

1

Common Precursor Mechanism for the Heterogeneous Reaction of D2O, HCl, HBr, and HOBr with Water Ice in the Range 170−230 K: Mass Accommodation Coefficients on Ice

Fluckiger, Benoît, Rossi, Michel J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 247 KB

english, 2003

2

Dielectric Spectroscopy of Aqueous Solutions of KCl and CsCl

Chen, Ting, Hefter, Glenn, Buchner, Richard

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 269 KB

english, 2003

3

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

Zhan, Chang-Guo, Nichols, Jeffrey A., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 185 KB

english, 2003

4

Mechanism of Metal-to-Ligand Charge Transfer Sensitization of Olefin Trans-to-Cis Isomerization in the fac -[Re I (phen)(CO) 3 (1,2-bpe)] + Cation

Dattelbaum, Dana M., Itokazu, Melina Kayoko, Murakami Iha, Neyde Y., Meyer, Thomas J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 71 KB

english, 2003

5

Electronic and Infrared Spectroscopy of Anthranilic Acid in a Supersonic Jet

Southern, Cathrine A., Levy, Donald H., Florio, Gina M., Longarte, Asier, Zwier, Timothy S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 167 KB

english, 2003

6

Interaction of O 2 with Gold Clusters: Molecular and Dissociative Adsorption

Yoon, Bokwon, Häkkinen, Hannu, Landman, Uzi

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 196 KB

english, 2003

7

Photoisomerization and Photodissociation of m -Xylene in a Molecular Beam

Huang, Cheng-Liang, Jiang, Jyh-Chiang, Lee, Yuan T., Ni, Chi-Kung

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 169 KB

english, 2003

8

57 Fe Mössbauer Quadrupole Splittings and Isomer Shifts in Spin-Crossover Complexes: A Density Functional Theory Investigation

Zhang, Yong, Oldfield, Eric

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 109 KB

english, 2003

9

Addition Reactions of Silylenoids H 2 SiLiX (X = F, Cl) to Acetylene

Feng, Shengyu, Zhou, Yufang, Feng, Dacheng

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 81 KB

english, 2003

10

Femtosecond Resonance-Enhanced Multiphoton Ionization of Perylene in Hexane. Electronic Excitation of the Radical Cation and Evidence of Hydrogen Abstraction from the Solvent

Greever, Jesse S., Turner, Joseph B. M., Kauffman, John F.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 131 KB

english, 2003

11

Infrared Spectra of Nickel Octaethylporphyrin and Its Isotopomers Computed via Density Functional Theory−Scaled Quantum Mechanical (DFT−SQM) Method

Stoll, Lindy K., Zgierski, Marek Z., Kozlowski, Pawel M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 140 KB

english, 2003

12

Interaction of Y, Y 2 , Mo, and Mo 2 with NH 3 . A Density Functional Study

Martínez, Ana, Simard, Benoit, Salahub, Dennis R.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 80 KB

english, 2003

13

Mass-Resolved Nanosecond Laser Spectroscopy of Jet-Cooled Ferrocene in the Region of the 3d z 2 → R4p x , y One-Photon Rydberg Transition

Ketkov, Sergey Yu., Selzle, Heinrich L., Schlag, Edward W., Domrachev, Georgy A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 97 KB

english, 2003

14

Density Functional Investigation of Hydrated V(II) and V(III) Ions: Influence of the Second Coordination Sphere; Water Exchange Mechanism

Benmelouka, Meriem, Messaoudi, Sabri, Furet, Eric, Gautier, Régis, Le Fur, Eric, Pivan, Jean-Yves

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 134 KB

english, 2003

15

Matrix Infrared Spectra and Density Functional Theory Calculations of Manganese and Rhenium Hydrides

Wang, Xuefeng, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 162 KB

english, 2003

16

Electronic and Vibrational Polarizabilities and Hyperpolarizabilities of Azoles: A Comparative Study of the Structure−Polarization Relationship

Jug, Karl, Chiodo, Sandro, Calaminici, Patrizia, Avramopoulos, Aggelos, Papadopoulos, Manthos G.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 151 KB

english, 2003

17

Comparison of BN and AlN Substitution on the Structure and Electronic and Chemical Properties of C 60 Fullerene

Pattanayak, Jayasree, Kar, Tapas, Scheiner, Steve

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 428 KB

english, 2003

18

Prototype Microsolvation of Aromatic Hydrocarbon Cations by Polar Ligands: IR Spectra of Benzene + −L n Clusters (L = H 2 O, CH 3 OH)

Solcà, Nicola, Dopfer, Otto

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 135 KB

english, 2003

19

Significant Low-Order Effects in the Onset of Protonation and Related Interactions

Dykstra, Clifford E.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 154 KB

english, 2003

20

A Wavefunction-Based Criterion for the Detection of Intermolecular Interactions in Molecular Dynamics Simulations

Reiher, Markus, Kirchner, Barbara

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 279 KB

english, 2003

21

A Quantum Mechanical Study on the Electrostratic Interactions of Poly( l -lysine)·Alkyl Sulfate Complexes

Alemán, Carlos, Zanuy, David, Casanovas, Jordi

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 92 KB

english, 2003

22

Effects of Substituents on Arsenic−Tin Triple Bonds: A Theoretical Study

Hu, Ya-Hui, Su, Ming-Der

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 97 KB

english, 2003

23

The Reaction of Dimethylsilylene with Carbon Tetrachloride in Solution Studied by Means of Spin Chemistry and Laser Pulse Photolysis Methods

Taraban, Marc B., Volkova, Olga S., Plyusnin, Victor F., Kruppa, Alexander I., Leshina, Tatyana V., Egorov, Michael P., Nefedov, Oleg M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

24

Density Analysis of Intermolecular Orbital-Interaction Effects on the Second Hyperpolarizabilities of π−π Stacking Dimers

Nakano, Masayoshi, Yamada, Satoru, Takahata, Masahiro, Yamaguchi, Kizashi

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 381 KB

english, 2003

25

Structure, Bonding, and Vibrational Frequencies of CH 3 CN−BF 3 : New Insight into Medium Effects and the Discrepancy between the Experimental and Theoretical Geometries

Giesen, David J., Phillips, James A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 197 KB

english, 2003