Volume 105; Issue 43

Journal of Physical Chemistry A

Volume 105; Issue 43

1

Structure and Dynamics of the TIP3P, SPC, and SPC/E Water Models at 298 K

Mark, Pekka, Nilsson, Lennart

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 152 KB

english, 2001

2

Hydrogen-Bonded Pyridine−Water Complexes Studied by Density Functional Theory and Raman Spectroscopy

Schlücker, S., Singh, Ranjan K., Asthana, B. P., Popp, J., Kiefer, W.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 127 KB

english, 2001

3

Theoretical Study on the Nonadiabatic Transitions in the Photodissociation Processes of Cl 2

Asano, Yukako, Yabushita, Satoshi

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 206 KB

english, 2001

4

Investigation of Conformationally Rich Molecules: Rotational Spectra of Fifteen Conformational Isomers of 1-Octene

Fraser, G. T., Suenram, R. D., Lugez, C. L.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 70 KB

english, 2001

5

Influence of Collision Energy on the Nascent OH(X 2 Π, v ‘ ‘ = 0−4) Product Energetics for the Reaction of O( 1 D) with Ethane. A Laser-Induced Fluorescence and Quasiclassical Trajectory Study

González, Miguel, Puyuelo, María P., Hernando, Jordi, Sayós, R., Enríquez, Pedro A., Guallar, Javier

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 174 KB

english, 2001

6

Magnetic-Shielding Calculations on Al 42- and Analogues. A New Family of Aromatic Molecules?

Jusélius, Jonas, Straka, Michal, Sundholm, Dage

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 64 KB

english, 2001

7

Density Functional Computational Thermochemistry: Isomerization of Sulfine and Its Enthalpy of Formation

Ventura, Oscar N., Kieninger, Martina, Denis, Pablo A., Cachau, Raúl E.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 46 KB

english, 2001

8

An Improved Theoretical Sodium Cation Affinity Scale?

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 64 KB

english, 2001

9

The Reaction of N( 4 S) with CH 2 F: A Comparative ab Initio and DFT Study

Menéndez, Bibiana, Rayón, Víctor M., Sordo, José A., Cimas, Alvaro, Barrientos, Carmen, Largo, Antonio

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 154 KB

english, 2001

10

Associations of Alkyl Carbonates: Intermolecular C−H···O Interactions

Wang, Yixuan, Balbuena, Perla B.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 262 KB

english, 2001

11

A Combined Crossed Molecular Beam and ab Initio Study of the Reactions C 2 (X 1 ∑ g+ , a 3 Π u ) + C 2 H 4 → n -C 4 H 3 (X 2 A‘) + H( 2 S 1/2 )

Balucani, Nadia, Mebel, Alexander M., Lee, Yuan T., Kaiser, Ralf I.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 81 KB

english, 2001

12

A Novel Technique for the Measurement of Polarization-Specific Ultrafast Raman Responses

Constantine, S., Gardecki, J. A., Zhou, Y., Ziegler, L. D., Ji, Xingdong, Space, Brian

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 143 KB

english, 2001

13

Study of the Rotational Barrier in the Hindered Bisphenoxyl A Radical

Clancy, Christine M. R., Forbes, Malcolm D. E.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 67 KB

english, 2001

14

Theoretical Study on the Mechanism of the 1 CHF + NO Reaction

Liu, Jian-jun, Ding, Yi-hong, Feng, Ji-kang, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 228 KB

english, 2001

15

Anisotropic Repulsion Potentials for Cyanuric Chloride (C 3 N 3 Cl 3 ) and Their Application to Modeling the Crystal Structures of Azaaromatic Chlorides

Mitchell, John B. O., Price, Sarah L., Leslie, Maurice, Buttar, David, Roberts, Ron J.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 242 KB

english, 2001

16

Dual-Level Direct Dynamics Study on the Diels−Alder Reaction of Ethylene and 1,3-Butadiene

Huang, Chun-Huei, Tsai, Li-Chao, Hu, Wei-Ping

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 100 KB

english, 2001

17

Reaction of Carbon Atoms, C (2p 2 , 3 P), with Hydrogen Sulfide, H 2 S (X 1 A 1 ): Overall Rate Constant and Product Channels

Galland, Nicolas, Caralp, Françoise, Rayez, Marie-Thérèse, Hannachi, Yacine, Loison, Jean-Christophe, Dorthe, Gérard, Bergeat, Astrid

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 104 KB

english, 2001

18

Comment on “Structural and Vibrational Assignment of p -Methoxyphenethylamine Conformers”

Robertson, Evan G., Simons, John P., Mons, Michel

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 55 KB

english, 2001

19

Triplet State Dissociation of C 120 , the Dimer of C 60

Bachilo, Sergei M., Benedetto, Angelo F., Weisman, R. Bruce

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 101 KB

english, 2001

20

Study of Molecular Complex Formation between [60]Fullerene and Two Series of Donors by the NMR Method

Bhattacharya, Sumanta, Nayak, Sandip K., Chattopadhyay, Subrata, Banerjee, Manas, Mukherjee, Asok K.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 51 KB

english, 2001

21

Translational Diffusion of Dilute Aqueous Solutions of Sugars as Probed by NMR and Hydrodynamic Theory

Monteiro, Céline, Hervé du Penhoat, Catherine

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 81 KB

english, 2001

22

Femtosecond UV Pump/Near-IR Probe Studies of the Solvent-Dependent Excited-State Decay Dynamics of Chlorine Dioxide

Hayes, Sophia C., Cooksey, Catherine C., Wallace, Paul M., Reid, Philip J.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 81 KB

english, 2001

23

Reply to the Comment on “Structural and Vibrational Assignment of p -Methoxyphenethylamine Conformers”

Fernández, Jose A., Unamuno, Iñigo, Castaño, Fernando

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 15 KB

english, 2001

24

Molecular Magnetizabilities: Zero-Point Vibrational Effects and the Breakdown of Pascal's Rule

Ruud, Kenneth, Åstrand, Per-Olof, Taylor, Peter R.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 40 KB

english, 2001

25

Periodic Trends in the Binding of Metal Ions to Pyrimidine Studied by Threshold Collision-Induced Dissociation and Density Functional Theory

Amunugama, R., Rodgers, M. T.

Journal:

Journal of Physical Chemistry A

Année:

2001

Langue:

english

Fichier:

PDF, 109 KB

english, 2001