Volume 102; Issue 52

Journal of Physical Chemistry A

Volume 102; Issue 52

1

Calculations of X-ray Emission Spectra of Molecules and Surface Adsorbates by Means of Density Functional Theory

Triguero, L., Pettersson, L. G. M., Ågren, H.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 133 KB

english, 1998

2

Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF 3 X, X = nil, H, Cl, Br, I, CF 3 , CN, and a Probe of G3 Theory

Ruscic, Branko, Michael, Joe V., Redfern, Paul C., Curtiss, Larry A., Raghavachari, Krishnan

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 119 KB

english, 1998

3

Chemical Bonding in XeF 2 , XeF 4 , KrF 2 , KrF 4 , RnF 2 , XeCl 2 , and XeBr 2 : From the Gas Phase to the Solid State

Liao, Meng-Sheng, Zhang, Qian-Er

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 83 KB

english, 1998

4

Kinetics and Mechanism of the Gas-Phase Reaction of Cl Atoms with Benzene

Sokolov, O., Hurley, M. D., Wallington, T. J., Kaiser, E. W., Platz, J., Nielsen, O. J., Berho, F., Rayez, M.-T., Lesclaux, R.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 135 KB

english, 1998

5

Unimolecular Decomposition of Formaldehyde: H 2 CO → H 2 + CO. Part I: Ab Initio Reaction Path and Variational Transition State Rate Constants

de A. Martins, Leila M. M., Arbilla, Graciela, da Silva, Edilson C.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 152 KB

english, 1998

6

Theoretical Analysis of the Unimolecular Gas-Phase Decompositions of the Propane Molecular Ion

McAdoo, David J., Olivella, Santiago, Solé, Albert

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 92 KB

english, 1998

7

Theoretical Study on the Molecular Distortions in [2.2]Paracyclophane and Cyclobutane

Henseler, Debora, Hohlneicher, Georg

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 73 KB

english, 1998

8

Quantum Chemical Calculations on α-Substituted Ethyl Cations: A Comparison between B3LYP and Post-HF Methods

Alem, Kaj van, Sudhölter, Ernst J. R., Zuilhof, Han

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 171 KB

english, 1998

9

Kinetics and Mechanism of Benzene Derivative Degradation with Fenton's Reagent in Aqueous Medium Studied by MIMS

Augusti, Rodinei, Dias, Adelson O., Rocha, Lilian L., Lago, Rochel M.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 209 KB

english, 1998

10

Aromatic−Rare Gas Complexes: The Microwave Spectrum and Structure of the Fluorobenzene−Neon Dimer

Wilson, Robb J., Peebles, Sean A., Antolínez, Sonia, Sanz, M. Eugenia, Kuczkowski, Robert L.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 65 KB

english, 1998

11

Self-Consistent Reaction Field Calculations of Nonequilibrium Solvent Effects on Proton Transfer Processes through Low-Barrier Hydrogen Bonds

Ruiz-López, M. F., Oliva, A., Tuñón, I., Bertrán, J.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 113 KB

english, 1998

12

Transition Metal Ion Induced Fluorescence Enhancement of 4-( N , N -Dimethylethylenediamino)-7-nitrobenz-2-oxa-1,3-diazole

Ramachandram, B., Samanta, A.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 211 KB

english, 1998

13

Rate Constants and Thermodynamic Parameters of Rotation of Axial Ligands in a Bisligated Ferric Tetramesitylporphyrinate Complex Measured from the Temperature Dependence of 1 H Transverse Relaxation Rates

Momot, Konstantin I., Walker, F. Ann

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 113 KB

english, 1998

14

Lifetime Measurements of the Collision-Free Slow Fluorescence from Glyoxal S 1 /T 1 Gateway Levels in a Beam

Görling, Ch., Jalviste, E., Ohta, N., Ottinger, Ch.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 151 KB

english, 1998

15

Ground-State Tautomerism and Excited-State Proton-Transfer Processes in 4,5-Dimethyl-2-(2‘-hydroxyphenyl)imidazole in Solution: Fluorescence Spectroscopy and Quantum Mechanical Calculations

Bräuer, Michael, Mosquera, Manuel, Pérez-Lustres, J. Luis, Rodríguez-Prieto, Flor

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 147 KB

english, 1998

16

Electronic Structure and Thermodynamic Properties of the Molecule GeC from All-Electron ab Initio Calculations and Knudsen Effusion Mass Spectrometric Measurements

Shim, I., Baba, M. Sai, Gingerich, K. A.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 69 KB

english, 1998

17

The Three Isomers of Protonated Ethane, C 2 H 7+

East, Allan L. L., Liu, Z. F., McCague, Claire, Cheng, Karen, Tse, John S.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 112 KB

english, 1998

18

Complex Kinetics of Desorption and Diffusion. Field Reversal Study of K Excited-State Desorption from Graphite Layer Surfaces

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 353 KB

english, 1998

19

Ab Initio Studies of the Isomerization and Decomposition Reactions of the 1-Butoxy Radical

Lendvay, G., Viskolcz, B.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 176 KB

english, 1998

20

Ultrafast Polyene Dynamics in Solution: The Conformational Relaxation and Thermalization of Highly Excited cis -1,3,5-Hexatriene as a Function of Initial Conformation and Solvent

Anderson, Neil A., Pullen, Stuart H., Walker, Larry A., Shiang, Joseph J., Sension, Roseanne J.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 134 KB

english, 1998

21

Energy Disposal in the Photodissociation of Co(CO) 3 NO near 225 nm

Bartz, Jeffrey A., Friday, Tyson O., Goodman, Brian R., Kooi, Steven E., Blair, Richard G., Polik, William F.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 112 KB

english, 1998

22

A New Intermolecular Polarizable Potential for a Formaldehyde Dimer. Application to Liquid Simulations

Hermida-Ramón, Jose M., Ríos, Miguel A.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 120 KB

english, 1998

23

Valence States in Molecules. 3. Transferable Vibrational Force Constants from Homonuclear Data

von Szentpály, László

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 46 KB

english, 1998

24

Improvement of Multiconfigurational Wave Functions and Energies by Correlation Energy Functionals

Moscardó, Federico, Muñoz-Fraile, Francisco, Pérez-Jiménez, Angel J., Pérez-Jordá, José M., San-Fabián, Emilio

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 50 KB

english, 1998

25

Two-State Model of Antiaromaticity: The Triplet State. Is Hund's Rule Violated?

Zilberg, Shmuel, Haas, Yehuda

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 183 KB

english, 1998

26

Direct Determination of NMR Correlation Times: Analysis of the Cd−CyDTA Complex by the Relaxation Rate Ratio Method

Dixon, Ann M., Larive, Cynthia K., Nantsis, Evangelos A., Carper, W. Robert

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 79 KB

english, 1998

27

Ab Initio Study of Cyclobutadieno- p -benzoquinones: Kekulé Isomerization or Not?

Maksić, Zvonimir B., Petanjek, Ines, Eckert-Maksić, M., Novak, Igor

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 46 KB

english, 1998

28

Heat of Formation of the tert -Butyl Radical

Smith, Brian J., Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 39 KB

english, 1998

29

Three-Center Systems for Energy Pooling: Quantum Electrodynamical Theory

Jenkins, Robert D., Andrews, David L.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 124 KB

english, 1998

30

Gas-Phase Chemistry of Curium: Reactions of Cm + and CmO + with Alkenes, Acetonitrile, and Hexafluoropropene

Gibson, John K., Haire, Richard G.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 106 KB

english, 1998

31

Reactive Uptake of ClNO 2 on Aqueous Bromide Solutions

Fickert, S., Helleis, F., Adams, J. W., Moortgat, G. K., Crowley, J. N.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 112 KB

english, 1998

32

Pressure Dependent Vibrational Fermi Resonance in Liquid CH 3 OH and CH 2 Cl 2

Devendorf, George S., Hu, Min-Hom A., Ben-Amotz, Dor

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 74 KB

english, 1998

33

Thermal Decomposition of 2,5-Dimethylfuran. Experimental Results and Computer Modeling

Lifshitz, Assa, Tamburu, Carmen, Shashua, Ronen

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 380 KB

english, 1998

34

Excited-State Properties of Trichromophoric Dye Molecules

Menzel, R., Thiel, E.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 100 KB

english, 1998

35

UV and Photoelectron Spectrum of Carbonyl Fluoride, F 2 CO. Multireference Configuration Interaction Studies in C 2 v Symmetry

Grein, Friedrich

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 209 KB

english, 1998

36

Oxygen-Bound Fluorine (O−F): Ab Initio Investigations of the Hypofluorous Acid Dimer

Berski, Sławomir, Lundell, Jan, Latajka, Zdzisław, Leszczyński, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 195 KB

english, 1998

37

A CCSD(T) Study of the Relative Stabilities of Cytosine Tautomers

Kobayashi, Rika

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 47 KB

english, 1998

38

Reaction-Path and Dual-Level Dynamics Calculations of the CH 3 F + OH Reaction

Espinosa-García, J., Coitiño, E. L., González-Lafont, A., Lluch, J. M.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 84 KB

english, 1998

39

Ionization of Aniline in Nonpolar Hydrocarbon Solvents as Studied by Two-Photon Ionization Spectra

Ogawa, Teiichiro, Ogawa, Takashi, Nakashima, Keiji

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 90 KB

english, 1998

40

Isomerization of Pyrrole. Quantum Chemical Calculations and Kinetic Modeling

Dubnikova, Faina, Lifshitz, Assa

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 152 KB

english, 1998

41

Two-State Model of Antiaromaticity: The Low Lying Singlet States

Zilberg, Shmuel, Haas, Yehuda

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 157 KB

english, 1998

42

Ab Initio Study of the Effect of Solvation on the Electronic Spectra of Formamide and N -Methylacetamide

Besley, Nicholas A., Hirst, Jonathan D.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 162 KB

english, 1998

43

Reactions of CO and CO 2 with Gas-Phase Mo + , MoO + , and MoO 2+

Sievers, M. R., Armentrout, P. B.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 110 KB

english, 1998

44

High-Pressure Study on the Quenching Mechanism by Oxygen of the Lowest Triplet State in Solution

Okamoto, Masami, Tanaka, Fujio, Hirayama, Satoshi

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 125 KB

english, 1998

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