Volume 106; Issue 15

Journal of Physical Chemistry A

Volume 106; Issue 15

1

Geometric and Electronic Structures of Terbium−Silicon Mixed Clusters (TbSin; 6 ≤ n ≤ 16)

Ohara, M., Miyajima, K., Pramann, A., Nakajima, A., Kaya, K.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 47 KB

english, 2002

2

Reaction Modes of Carbonyl Oxide, Dioxirane, and Methylenebis(oxy) with Ethylene: A New Reaction Mechanism

Crehuet, Ramon, Anglada, Josep M., Cremer, Dieter, Bofill, Josep M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 201 KB

english, 2002

3

Condensed Fukui Functions Derived from Stockholder Charges: Assessment of Their Performance as Local Reactivity Descriptors

Oláh, Julianna, Van Alsenoy, C., Sannigrahi, A. B.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 61 KB

english, 2002

4

Infrared Spectra and DFT Calculations for the Gold Hydrides AuH, (H 2 )AuH, and the AuH 3 Transition State Stabilized in (H 2 )AuH 3

Wang, Xuefeng, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 112 KB

english, 2002

5

Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls

Grein, Friedrich

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 49 KB

english, 2002

6

Structure, Properties, Thermodynamics, and Isomerization Ability of 9-Acridinones

Boużyk, Anna, Jóźwiak, Ludwika, Wróblewska, Agnieszka, Rak, Janusz, Błażejowski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 88 KB

english, 2002

7

Extracting Experimental Information from Large Matrices. 2. Model-Free Resolution of Absorbance Matrices: M 3

Peintler, Gábor, Nagypál, István, Epstein, Irving R., Kustin, Kenneth

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 110 KB

english, 2002

8

Direct ab Initio Dynamics Studies of the Reactions of H with SiH 4- n Cl n ( n = 1−3)

Zhang, Qingzhu, Wang, Shaokun, Gu, Yueshu

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 92 KB

english, 2002

9

Infrared Matrix Isolation Studies and Ab Initio Calculations of Formhydroxamic Acid

Sałdyka, Magdalena, Mielke, Zofia

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 162 KB

english, 2002

10

Conformational Stability of 3-Fluoropropene: A Challenging Problem for Both Theory and Experiment

Galabov, Boris, Kenny, Joseph P., Schaefer, Henry F., Durig, James R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 37 KB

english, 2002

11

A Radical Chain Mechanism Coupled to Autocatalysis. The Oxidation of N , N -Dimethyl- p -phenylenediamine by Peroxodisulfate

Nickel, Ulrich, Peris, Carlos Vivas, Ramminger, Ute

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 211 KB

english, 2002

12

Synergistic Complexation of Eu 3+ by a Polydentate Ligand and a Bidentate Antenna to Obtain Ternary Complexes with High Luminescence Quantum Yields

Klink, Stephen I., Hebbink, Gerald A., Grave, Lennart, Oude Alink, Patrick G. B., van Veggel, Frank C. J. M., Werts, Martinus H. V.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 136 KB

english, 2002

13

Comparison between Experimental and Theoretical Scales of Electrophilicity Based on Reactivity Indexes

Pérez, Patricia, Aizman, Arie, Contreras, Renato

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 29 KB

english, 2002

14

Quenching by Oxygen of the Lowest Singlet and Triplet States of Pyrene and the Efficiency of the Formation of Singlet Oxygen in Liquid Solution under High Pressure

Okamoto, Masami, Tanaka, Fujio

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 137 KB

english, 2002

15

Rehybridized 1,3-Butadiene Radical Cations: How Far Will a Radical Cation Go To Maintain Conjugation?

Oxgaard, Jonas, Wiest, Olaf

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002

16

Structures, Rotational Barriers, Thermochemical Properties, and Additivity Groups for 2-Propanol, 2-Chloro-2-propanol and the Corresponding Alkoxy and Hydroxyalkyl Radicals

Sun, Hongyan, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 198 KB

english, 2002

17

Theoretical Studies of Metal Ion Selectivity. † 2. DFT Calculations of Complexation Energies of Selected Transition Metal Ions (Co 2+ , Ni 2+ , Cu 2+ , Zn 2+ , Cd 2+ , and Hg 2+ ) in Metal-Binding Sites of Metalloproteins

Rulíšek, Lubomír, Havlas, Zdeněk

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 185 KB

english, 2002

18

Theoretical Study of Pyrrolidine: Revised Conformational Energies and Vibrational Assignments

Carballeira, Luis, Pérez-Juste, Ignacio, Van Alsenoy, Christian

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

19

Computation of Time-Resolved EPR Spectra of Systems Exhibiting Electron Spin Polarization Complicated by Magnetization Transfer

Jäger, Martin, Norris, James R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 74 KB

english, 2002

20

Two-Dimensional Penning Ionization Electron Spectroscopy of HCl with He*(2 3 S) Atom

Imura, Kohei, Kishimoto, Naoki, Ohno, Koichi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 89 KB

english, 2002

21

Excited and Ionized States of p -Benzoquinone and Its Anion Radical: SAC−CI Theoretical Study

Honda, Yasushi, Hada, Masahiko, Ehara, Masahiro, Nakatsuji, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002

22

Multistate Effects in Calculations of the Electronic Coupling Element for Electron Transfer Using the Generalized Mulliken−Hush Method

Rust, Michael, Lappe, Jason, Cave, Robert J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 92 KB

english, 2002

23

Theoretical Investigation of Titanium Carbide, TiC: X 3 Σ + , a 1 Σ + , A 3 Δ, and b 1 Δ States

Kalemos, Apostolos, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 58 KB

english, 2002

24

Infrared Spectra of Rhodium Hydrides in Solid Argon, Neon, and Deuterium with Supporting Density Functional Calculations

Wang, Xuefeng, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 123 KB

english, 2002

25

Local MP2 Study of Naphthalene, Indole, and 2,3-Benzofuran Dimers

Fomine, Serguei, Tlenkopatchev, Mikhail, Martinez, Sergio, Fomina, Lioudmila

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 59 KB

english, 2002

26

Theoretical Study on the Mechanism of the CH + CH 3 OH Reaction

Zhang, Xiu-bin, Liu, Jian-jun, Li, Ze-sheng, Liu, Jing-yao, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 123 KB

english, 2002

27

Photodissociation of Peroxynitric Acid in the Near-IR

Roehl, Coleen M., Nizkorodov, Sergey A., Zhang, Hui, Blake, Geoffrey A., Wennberg, Paul O.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 96 KB

english, 2002

28

Photoisomerization of p -(Dimethylamino)-β-chlorostyrene: A Low Temperature Matrix Isolation FTIR Study

Chattopadhyay, Nitin, Reva, Igor, Lapinski, Leszek, Fausto, Rui, Arnaut, Luis G., Formosinho, Sebastião J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 152 KB

english, 2002

29

Product State Resolved Dynamics of Elementary Reactions

Brouard, Mark, Vallance, Claire

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 392 KB

english, 2002

30

Theoretical Study of Far-Infrared Spectra of Some Palladium and Platinum Halide Complexes

Zhang, Lin, Wei, Hua, Zhang, Yu, Guo, Zijian, Zhu, Longgen

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 39 KB

english, 2002

31

Solvent-Dependent Photoinduced Tautomerization of 2-(2‘-Hydroxyphenyl)benzoxazole

Abou-Zied, Osama K., Jimenez, Ralph, Thompson, Elizabeth H. Z., Millar, David P., Romesberg, Floyd E.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 98 KB

english, 2002

32

Femtosecond Fluorescence Anisotropy Studies of Excited-State Intramolecular Double-Proton Transfer in [2,2‘-bipyridyl]-3,3‘-diol in Solution

Toele, P., Zhang, H., Glasbeek, M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 84 KB

english, 2002

33

Wave Function of C 70 in the Triplet State

Dauw, X. L. R., Visser, J., Groenen, E. J. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 63 KB

english, 2002

34

Theoretical Study of Intramolecular Proton Transfer Reactions in Some Thiooxalic Acid Derivatives

Chamorro, Eduardo, Toro-Labbe, Alejandro, Fuentealba, Patricio

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 151 KB

english, 2002

35

Li + Li 2 Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping Methods

Marques, J. M. C., Voronin, A. I., Varandas, A. J. C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 149 KB

english, 2002

36

Energy Deposition in S N 2 Reaction Products and Kinetic Energy Effects on Reactivity

Ren, Jianhua, Brauman, John I.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 95 KB

english, 2002

37

Accurate Structures and Binding Energies for Stacked Uracil Dimers

Leininger, Matthew L., Nielsen, Ida M. B., Colvin, Michael E., Janssen, Curtis L.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 51 KB

english, 2002

38

Infrared Spectra and Density Functional Theory Calculations of Group V Transition Metal Sulfides

Liang, Binyong, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 83 KB

english, 2002

39

High-Resolution Excited-State Photoelectron Spectroscopy of the Lower Rydberg States of Jet-Cooled C 2 H 4 and C 2 D 4

Rijkenberg, R. A., Buma, W. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 131 KB

english, 2002

40

Thermoanalytic Studies on Template Removal from MeAPO-31 Doped with Various Metals

Kornatowski, Jan, Finger, Gerd, Schultze, Dietrich

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 138 KB

english, 2002

41

Microwave Spectra of Four New Perfluoromethyl Polyyne Chains: Trifluoropentadiyne, CF 3 C⋮CC⋮CH, Trifluoroheptatriyne, CF 3 C⋮CC⋮CC⋮CH, Tetrafluoropentadiyne, CF 3 C⋮CC⋮CF, and Trifluoromethylcyanoacetylene, CF 3 C⋮CC⋮N

Kang, Lu, Novick, Stewart E.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 51 KB

english, 2002

42

Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds

Scemama, Anthony, Chaquin, Patrick, Gazeau, Marie-Claire, Bénilan, Yves

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 340 KB

english, 2002

43

New Halogenated Phenylbacteriochlorins and Their Efficiency in Singlet-Oxygen Sensitization ‡

Pineiro, Marta, Pereira, Mariette M., Formosinho, Sebastião J., Arnaut, Luis G.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 128 KB

english, 2002

44

The Charge Response Kernel with Modified Electrostatic Potential Charge Model

Morita, Akihiro, Kato, Shigeki

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 96 KB

english, 2002

45

High Level ab Initio Calculations of Intermolecular Interaction of Propane Dimer: Orientation Dependence of Interaction Energy

Tsuzuki, Seiji, Uchimaru, Tadafumi, Mikami, Masuhiro, Tanabe, Kazutoshi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 92 KB

english, 2002

46

Ab Initio Study on the (OCS) 2 ·CO 2 van der Waals Trimers

Valdés, H., Sordo, J. A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 213 KB

english, 2002

47

Energy-Dependent Quantum-State-Resolved Relaxation of Highly Vibrationally Excited Pyridine ( E vib = 36 990−40 200 cm -1 ) through Collisions with CO 2

Park, Jeunghee, Li, Ziman, Lemoff, Andrew S., Rossi, Craig, Elioff, Michael S., Mullin, Amy S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002