Volume 102; Issue 7

Journal of Physical Chemistry A

Volume 102; Issue 7

1

Molecular Dynamics Simulation of Li + BF 4- in Ethylene Carbonate, Propylene Carbonate, and Dimethyl Carbonate Solvents

Soetens, Jean-Christophe, Millot, Claude, Maigret, Bernard

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 243 KB

english, 1998

2

Effect of Hydrogen Bonding on the Vibrations of p -Benzosemiquinone Radical Anion

Zhan, Chang-Guo, Chipman, Daniel M.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 64 KB

english, 1998

3

2 H NMR Investigations of the Hexadecane/Urea Inclusion Compound

Schmider, Judith, Müller, Klaus

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 170 KB

english, 1998

4

United Atom Force Field for Molecular Dynamics Simulations of 1,4-Polybutadiene Based on Quantum Chemistry Calculations on Model Molecules

Smith, Grant D., Paul, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 100 KB

english, 1998

5

Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH → NCO + NH 2

Xu, Zhen-Feng, Sun, Jia-Zhong

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 72 KB

english, 1998

6

Cation Affinities of [1 6 ]Starand Model. Comparison with 12-Crown-4: Crucial Role of Dipolar Moiety Orientations

Cui, Chunzhi, Cho, Seung Joo, Kim, Kwang S.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 70 KB

english, 1998

7

Atmospheric Chemistry of CF 3 CH 2 OCH 2 CF 3 : UV Spectra and Kinetic Data for CF 3 CH(•)OCH 2 CF 3 and CF 3 CH(OO•)OCH 2 CF 3 Radicals and Atmospheric Fate of CF 3 CH(O•)OCH 2 CF 3 Radicals

Wallington, T. J., Guschin, A., Stein, T. N. N., Platz, J., Sehested, J., Christensen, L. K., Nielsen, O. J.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 149 KB

english, 1998

8

Proton Tunneling in the Loss of Hydrogen Bromide from Energy-Selected Gas-Phase 2-Bromobutane Cations

Keister, Jeffrey W., Baer, Tomas, Thissen, Roland, Alcaraz, Christian, Dutuit, Odile, Audier, Henri, Troude, Valerie

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 97 KB

english, 1998

9

Effect of Large-Amplitude Vibrations on the Thermodynamics of Malondialdehyde

Niño, Alfonso, Muñoz-Caro, Camelia

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 57 KB

english, 1998

10

Characterization of Oriented Molecule Beams by Radio Frequency Spectroscopy

Wiediger, Susan D., Harland, Peter W., Holt, Judson R., Brooks, Philip R.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 107 KB

english, 1998

11

Short-Time Dynamics of Vibrational Relaxation in Molecular Fluids

Ladanyi, Branka M., Stratt, Richard M.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 680 KB

english, 1998

12

Theoretical Study of Alternative Ring Forms of α- l -Fucopyranose

Csonka, Gábor I., Éliás, Krisztina, Kolossváry, István, Sosa, Carlos P., Csizmadia, Imre G.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 138 KB

english, 1998

13

G2(MP2) and G2(MP2,SVP) Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of C 5 Hydrocarbons. 2. Substituted Cyclobutenes, Vinylcyclopropene, Spiropentane, and Methyltetrahedrane

Rogers, Donald W., McLafferty, Frank J., Podosenin, Andrew V.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 87 KB

english, 1998

14

Reversible Photoinitiated Isomerization Reaction of BrOBr to BrBrO: A Combined Matrix Isolation and ab Initio Study

Kölm, Jennifer, Schrems, Otto, Beichert, Peter

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 153 KB

english, 1998

15

Experimental and Theoretical Studies of Double Minima in the Potential-Energy Surfaces for HF-Elimination Reactions of SiF x (OH) y + with H 2 O ( x = 1−3, y = 0−2) via Intramolecular H-Atom Transfer

Ketvirtis, A. E., Baranov, V. I., Hopkinson, A. C., Bohme, D. K.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 292 KB

english, 1998

16

Ab Initio Studies on the Structures and Vibrational Frequencies of Rare Earth Fluorides LnF n (Ln = Er, Tm; n = 1, 2, 3) and Their Positive Ions and an Assessment of Their Ionization and Dissociation Energies

Lesar, Antonija, Muri, Gregor, Hodošček, Milan

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 53 KB

english, 1998

17

Reactions of Sodium Clusters with Water Clusters

Bewig, L., Buck, U., Rakowsky, S., Reymann, M., Steinbach, C.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 129 KB

english, 1998

18

Infrared and Raman Spectroscopy of 9,9‘-Spirobifluorene, Bis(2,2‘-biphenylene)silane, and Bis(2,2‘-biphenylene)germane. Vibrational Assignment by Depolarization Measurement and HF and Density Functional Theory Studies

Boo, Bong Hyun, Park, Jaiwook, Yeo, Hwan Gon, Lee, Sang Yeon, Park, Chan Jo, Kim, Jin Ho

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 106 KB

english, 1998

19

The Conformational Distributions and Interconversions of Partially Methylated Calix[4]arenes

van Hoorn, Willem P., Morshuis, Martijn G. H., van Veggel, Frank C. J. M., Reinhoudt, David N.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 156 KB

english, 1998

20

Photodissociation of ICl Molecule Oriented by an Intense Electric Field: Experiment and Theoretical Analysis

Bazalgette, Grégory, White, Richard, Trénec, Gerard, Audouard, Eric, Büchner, Matthias, Vigué, Jacques

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 93 KB

english, 1998

21

Anomalous Change of Bond Energies in the Cluster Ion N 2 H + (H 2 ) n

Hiraoka, Kenzo, Katsuragawa, Jun, Minamitsu, Akihito, Ignacio, Edgar W., Yamabe, Shinichi

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 127 KB

english, 1998

22

Application of SQMFF Vibrational Calculations to Transition States: DFT and ab Initio Study of the Kinetics of Methyl Azide and Ethyl Azide Thermolysis

Arenas, Juan F., Otero, Juan C., Sánchez-Gálvez, Adelaida, Soto, Juan, Viruela, Pedro

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 89 KB

english, 1998

23

Hysteresis in the Temperature Dependence of Phosphorescence of 4-Hydroxy-3-methoxybenzaldehyde (Vanillin) in Ethanol

Nishigaki, Atsuko, Nagashima, Umpei, Uchida, Akira, Oonishi, Isao, Ohshima, Shigeru

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 83 KB

english, 1998

24

Ultrafast Charge-Transfer Dynamics: Studies of p -Nitroaniline in Water and Dioxane

Thomsen, C. L., Thøgersen, J., Keiding, S. R.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 120 KB

english, 1998

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