Volume 114; Issue 14

Journal of Physical Chemistry A

Volume 114; Issue 14

1

Electrophilic Aromatic Substitution: The Role of Electronically Excited States

Xu, X. F., Zilberg, S., Haas, Y.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.85 MB

english, 2010

2

Intermolecular Potential Energy Surface between Ne and NO (2Πr)†

Sumiyoshi, Yoshihiro, Endo, Yasuki

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 300 KB

english, 2010

3

Density Functional Study of Hydrogen Binding on Gold and Silver−Gold Clusters

Zhao, Shuang, Ren, YunLi, Ren, YunLai, Wang, JianJi, Yin, WeiPing

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.09 MB

english, 2010

4

Hot Water from Cold. The Dissociative Recombination of Water Cluster Ions†

Thomas, R. D., Zhaunerchyk, V., Hellberg, F., Ehlerding, A., Geppert, W. D., Bahati, E., Bannister, M. E., Fogle, M. R., Vane, C. R., Petrignani, A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 200 KB

english, 2010

5

Blue- and Red-Shifting CH···O Hydrogen Bonded Complexes between Haloforms and Ethers: Correlation of Donor ν C−H Spectral Shifts with C−O−C Angular Strain of the Acceptors

Mukhopadhyay, Anamika, Pandey, Prasenjit, Chakraborty, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.03 MB

english, 2010

6

Platinum(II) and Phosphorus MM3 Force Field Parametrization for Chromophore Absorption Spectra at Room Temperature

Sjöqvist, Jonas, Linares, Mathieu, Norman, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 827 KB

english, 2010

7

Quantitative Laser Diagnostic and Modeling Study of C 2 and CH Chemistry in Combustion †

Köhler, Markus, Brockhinke, Andreas, Braun-Unkhoff, Marina, Kohse-Höinghaus, Katharina

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.00 MB

english, 2010

8

Density Functional Theory Calculations of the Molecular Force Field of l -Ascorbic Acid, Vitamin C

Bichara, Laura C., Lanús, Hernán E., Nieto, Carlos G., Brandán, Silvia A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.51 MB

english, 2010

9

Rotation of Methyl Radicals in Molecular Solids †

Kiljunen, Toni, Popov, Evgeny, Kunttu, Henrik, Eloranta, Jussi

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1015 KB

english, 2010

10

Density Functional Modeling of the Local Structure of Kaolinite Subjected to Thermal Dehydroxylation

White, Claire E., Provis, John L., Proffen, Thomas, Riley, Daniel P., van Deventer, Jannie S. J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.62 MB

english, 2010

11

Direct Ab Initio MD Study on the Electron Capture Dynamics of Hydroperoxy Radical (HOO)-Water Complexes

Tachikawa, Hiroto

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.76 MB

english, 2010

12

Lithium Cuprate Coupling Reactions: Evaluation of Computational Methods for Determination of the Reaction Mechanisms

Pratt, Lawrence M., Voit, Stewart, Mai, Binh Khanh, Nguyen, BichLien H.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.25 MB

english, 2010

13

Spectroscopic Investigation of the Multiphoton Photolysis Reactions of Bromomethanes (CHBr 3 , CHBr 2 Cl, CHBrCl 2 , and CH 2 Br 2 ) at Near-Ultraviolet Wavelengths †

Yang, Shi-Xing, Hou, Guang-Yi, Dai, Jian-Hang, Chang, Chih-Hsuan, Chang, Bor-Chen

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 779 KB

english, 2010

14

Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH 3 , CH 2 D, CHD 2 and CD 3 : Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations †

Cunha de Miranda, Bárbara K., Alcaraz, Christian, Elhanine, Mohamed, Noller, Bastian, Hemberger, Patrick, Fischer, Ingo, Garcia, Gustavo A., Soldi-Lose, Héloïse, Gans, Bérenger, Vieira Mendes, Lui

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 612 KB

english, 2010

15

Ã 2 E′′−X̃ 2 A 2 ′ Transition of NO 3 Trapped in Solid Neon †

Jacox, Marilyn E., Thompson, Warren E.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 243 KB

english, 2010

16

CCSD(T)-F12a Study of Reactions of Interstellar Anions C 2 n H − ( n = 2−4) with HCCH †

Botschwina, Peter, Oswald, Rainer

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.13 MB

english, 2010

17

CHF 2 OCHF 2 (HFE-134): IR Spectrum and Kinetics and Products of the Chlorine-Atom-Initiated Oxidation

Sulbaek Andersen, Mads P., Hurley, Michael D., Andersen, Vibeke F., Nielsen, Ole J., Wallington, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 307 KB

english, 2010

18

Hyperfine Resolved Fourier Transform Microwave and Millimeter-Wave Spectroscopy of the Iodomethyl Radical, CH 2 I (X̃ 2B 1 ) †

Bailleux, Stéphane, Kania, Patrik, Skřínský, Jan, Okabayashi, Toshiaki, Tanimoto, Mitsutoshi, Matsumoto, Satoshi, Ozeki, Hiroyuki

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 339 KB

english, 2010

19

Computational Vibrational and Electronic Spectroscopy of the Water Nitric Oxide Complex †

Salmi, Teemu, Runeberg, Nino, Halonen, Lauri, Lane, Joseph R., Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 443 KB

english, 2010

20

Photodissociation Cross Section of ClOOCl at 330 nm †

Jin, Bing, Chen, I-Cheng, Huang, Wen-Tsung, Lien, Chien-Yu, Guchhait, Nikhil, Lin, Jim J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.18 MB

english, 2010

21

Kinetics of the Reactions of CH 2 Cl, CH 3 CHCl, and CH 3 CCl 2 Radicals with Cl 2 in the Temperature Range 191−363 K †

Rissanen, Matti P., Eskola, Arkke J., Timonen, Raimo S.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 214 KB

english, 2010

22

Effect of Hydration on the Hydrogen Abstraction Reaction by HO in DMS and its Oxidation Products †

Jørgensen, Solvejg, Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.69 MB

english, 2010

23

Sonolytic Decomposition of Aqueous Bioxalate in the Presence of Ozone

Vecitis, Chad D., Lesko, Timothy, Colussi, Agustin J., Hoffmann, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 732 KB

english, 2010

24

Computational Study on the Growth of Gallium Nitride and a Possible Source of Oxygen Impurity

Mondal, Bhaskar, Mandal, Debasish, Ghosh, Deepanwita, Das, Abhijit K.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.30 MB

english, 2010

25

Crossed-Beams and Theoretical Studies of Hyperthermal Reactions of O( 3 P) with HCl †

Zhang, Jianming, Brunsvold, Amy L., Upadhyaya, Hari P., Minton, Timothy K., Camden, Jon P., Garashchuk, Sophya, Schatz, George C.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.15 MB

english, 2010

26

Kinetics of the R + NO 2 Reactions (R = i -C 3 H 7 , n -C 3 H 7 , s -C 4 H 9 , and t -C 4 H 9 ) in the Temperature Range 201−489 K †

Rissanen, Matti P., Arppe, Suula L., Eskola, Arkke J., Tammi, Matti M., Timonen, Raimo S.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 413 KB

english, 2010

27

O( 3 P) Atoms as a Chemical Probe of Surface Ordering in Ionic Liquids †

Waring, Carla, Bagot, Paul A. J., Slattery, John M., Costen, Matthew L., McKendrick, Kenneth G.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 718 KB

english, 2010

28

Infrared Spectra of Mass-Selected Br − −(NH 3 ) n and I − −NH 3 Clusters †

Wild, Duncan A., Kuwata, Keith T., Wong, Chi-Kin, Lobo, Julio D., Deev, Andrei, Schindler, Thomas S., Okumura, Mitchio, Bieske, Evan J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.10 MB

english, 2010

29

Ultraviolet and Visible Light Photodissociation of H 3+ in an Ion Storage Ring †

Petrignani, A., Bing, D., Novotný, O., Berg, M. H., Buhr, H., Grieser, M., Jordon-Thaden, B., Krantz, C., Mendes, M. B., Menk, S., Novotny, S., Orlov, D. A., Repnow, R., Stützel, J., Urbain, X., Wol

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 821 KB

english, 2010

30

Vibronic Structure of the 3s and 3p Rydberg States of the Allyl Radical †

Gasser, Michael, Frey, Jann A., Hostettler, Jonas M., Bach, Andreas, Chen, Peter

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 327 KB

english, 2010

31

Modeling the Rovibrationally Excited C 2 H 4 OH Radicals from the Photodissociation of 2-Bromoethanol at 193 nm

Ratliff, B. J., Womack, C. C., Tang, X. N., Landau, W. M., Butler, L. J., Szpunar, D. E.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.91 MB

english, 2010

32

H-Atom Yields from the Photolysis of Acetylene and from the Reaction of C 2 H with H 2 , C 2 H 2 , and C 2 H 4†

Kovács, Tamás, Blitz, Mark A., Seakins, Paul W.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 332 KB

english, 2010

33

Excited Electronic States of AuF †

Butler, Elissa K., Knurr, Benjamin J., Manke, Kara J., Vervoort, Tyson R., Varberg, Thomas D.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 85 KB

english, 2010

34

Crossed-Beam Investigation of O( 3 P) + C 2 H 5 → C 2 H 4 + OH †

Park, Yong-Pal, Kang, Kyoo-Weon, Jung, Se-Hee, Choi, Jong-Ho

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 254 KB

english, 2010

35

Photoionization of Three Isomers of the C 9 H 7 Radical †

Hemberger, Patrick, Steinbauer, Michael, Schneider, Michael, Fischer, Ingo, Johnson, Melanie, Bodi, Andras, Gerber, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 809 KB

english, 2010

36

Reactions between Resonance-Stabilized Radicals: Propargyl + Allyl †

Miller, James A., Klippenstein, Stephen J., Georgievskii, Yuri, Harding, Lawrence B., Allen, Wesley D., Simmonett, Andrew C.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.18 MB

english, 2010

37

Solvent-Dependent Changes in Molecular Reorientation Dynamics: The Role of Solvent−Solvent Interactions

Hay, Christine E., Marken, Frank, Blanchard, G. J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 379 KB

english, 2010

38

Does PRODAN Possess an O-TICT Excited State? Synthesis and Properties of Two Constrained Derivatives

Everett, Renata K., Nguyen, H. A. Ashley, Abelt, Christopher J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 374 KB

english, 2010

39

Shock Wave Study of the Thermal Decomposition of CF 3 and CF 2 Radicals †

Cobos, C. J., Croce, A. E., Luther, K., Troe, J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 369 KB

english, 2010

40

Photoionization Mass Spectrometric Study of the Prebiotic Species Formamide in the 10−20 eV Photon Energy Range †

Leach, Sydney, Jochims, Hans-Werner, Baumgärtel, Helmut

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 254 KB

english, 2010

41

30th International Symposium on Free Radicals

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 23 KB

english, 2010

42

Fragmentation Channels in Dissociative Electron Recombination with Hydronium and Other Astrophysically Important Species †

Novotný, Oldřich, Buhr, Henrik, Stützel, Julia, Mendes, Mario B., Berg, Max H., Bing, Dennis, Froese, Michael, Grieser, Manfred, Heber, Oded, Jordon-Thaden, Brandon, Krantz, Claude, Lange, Michael,

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 245 KB

english, 2010

43

Temperature and Pressure Dependence of the Reaction 2CF 3 (+ M) ⇔ C 2 F 6 (+ M) †

Cobos, C. J., Croce, A. E., Luther, K., Troe, J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 183 KB

english, 2010

44

Quantum Dynamics at the State-to-State Level of the C + OH Reaction on the First Excited Potential Energy Surface †

Jorfi, M., Honvault, P.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 528 KB

english, 2010

45

Neutron and β/γ Radiolysis of Water up to Supercritical Conditions. 1. β/γ Yields for H 2 , H· Atom, and Hydrated Electron

Haygarth, Kyle, Janik, Dorota, Janik, Ireneusz, Bartels, David M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 30 KB

english, 2010