Volume 105; Issue 37

Journal of Physical Chemistry A

Volume 105; Issue 37

1

(V 2 O 5 ) n Gas-Phase Clusters ( n = 1−12) Compared to V 2 O 5 Crystal: DFT Calculations

Vyboishchikov, Sergei F., Sauer, Joachim

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 377 KB

english, 2001

2

Kinetic Isotope Effects and Variable Reaction Coordinates in Barrierless Recombination Reactions

Taatjes, Craig A., Klippenstein, Stephen J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 138 KB

english, 2001

3

Molecular Mechanics for Chemical Reactions: A Standard Strategy for Using Multiconfiguration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling

Albu, Titus V., Corchado, José C., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 360 KB

english, 2001

4

Use of DFT Methods for the Calculation of the Entropy of Gas Phase Organic Molecules: An Examination of the Quality of Results from a Simple Approach

Guthrie, J. Peter

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 37 KB

english, 2001

5

Kinetic and Thermodynamic Investigations of the Photochromism and Solvatochromism of Semipermanent Merocyanines

Metelitsa, A. V., Micheau, J. C., Voloshin, N. A., Voloshina, E. N., Minkin, V. I.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 245 KB

english, 2001

6

Direct Measurement of the Rate Constant for the CH 2 (X̃ 3 B 1 ) + CH 3 Reaction at 300 K

Wang, Baoshan, Fockenberg, Christopher

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 90 KB

english, 2001

7

Fragmentation of Energy-Selected SF 5 CF 3+ Probed by Threshold Photoelectron Photoion Coincidence Spectroscopy: Bond Dissociation Energy of SF 5- CF 3 and Its Atmospheric Implications

Chim, R. Y. L., Kennedy, R. A., Tuckett, R. P., Zhou, Weidong, Jarvis, G. K., Collins, D. J., Hatherly, P. A.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 134 KB

english, 2001

8

Understanding the Optical Band Shape: Coumarin-153 Steady-State Spectroscopy

Matyushov, Dmitry V., Newton, Marshall D.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 171 KB

english, 2001

9

A Matrix Isolation and ab Initio Study of the Hydrogen Peroxide Dimer

Engdahl, Anders, Nelander, Bengt, Karlström, Gunnar

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 60 KB

english, 2001

10

Chlorofluoroamines: Ab Initio and DFT Studies on Their Structure, Enthalpies of Formation, and Unimolecular Reaction Pathways

Shamasundar, K. R., Arunan, E.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 86 KB

english, 2001

11

Structure and Binding Energies of Monohydrated Cd and Cd 2+

Lee, Edmond P. F., Soldán, Pavel, Wright, Timothy G.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 62 KB

english, 2001

12

Diffusion Coefficients in Cold Sulfuric Acid Solution

Klenø, J. G., Kristiansen, M. W., Nielsen, C. J., Pedersen, E. J., Williams, L. R., Pedersen, T.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 62 KB

english, 2001

13

Ion Pairs in Polymer Electrolytes Revisited: An Ab Initio Study

Johansson, Patrik, Jacobsson, Per

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 57 KB

english, 2001

14

1,10-Phenanthroline and Its Complexes with Magnesium Compounds. Disproportionation Equilibria

Tammiku, Jaana, Burk, Peeter, Tuulmets, Ants

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 95 KB

english, 2001

15

Matrix and Time-Resolved Infrared Spectroscopy of Chloro- p -nitrophenylcarbene and Related Species

Tsao, Meng-Lin, Zhu, Zhendong, Platz, Matthew S.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 47 KB

english, 2001

16

Pyramidalized Cycloalkenes (Cyclohexene, Cycloheptene, and cis -Cyclooctene): An MM4 and ab Initio Study

Mastryukov, Vladimir S., Chen, Kuo-Hsiang, Allinger, Norman L.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 48 KB

english, 2001

17

Formation of a Reactive Intermediate in Molecular Beam Chemistry of Sodium and Water

Mercuri, Francesco, Mundy, Christopher J., Parrinello, Michele

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 290 KB

english, 2001

18

Study of the Perpendicular Band Intensities of the CH Chromophore in CHCl 3 , CHBr 3 , and CHI 3 with Three-Dimensional Dipole Moment Surface from Density Functional Calculations

He, Sheng-Gui, Yuan, Lan-Feng, Lin, Hai, Zhu, Qing-Shi, Wang, Xiao-Gang

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 64 KB

english, 2001

19

Resonance Raman and ab Initio Studies of the Electronic Transitions of Aqueous Azide Anion

Waterland, Mark R., Kelley, Anne Myers

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

20

Tellurium(V). A Pulse Radiolysis Study

Kläning, U. K., Sehested, K.

Journal:

Journal of Physical Chemistry A

Year:

2001

File:

PDF, 6 KB

2001

21

A Unified Electron Transfer Model for the Different Precursors and Excited States of the Hydrated Electron

Kee, Tak W., Son, Dong Hee, Kambhampati, Patanjali, Barbara, Paul F.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 74 KB

english, 2001

22

Barrier to Rotation around the C sp2 -C sp2 Bond of the Ketoaldehyde Enol Ether MeC(O)CHCH−OEt As Determined by 13 C NMR and ab Initio Calculations

Siebert, Hans-Christian, Tajkhorshid, Emad, Dabrowski, Janusz

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 98 KB

english, 2001

23

Vibrational Effects on the F−F Spin−Spin Coupling Constant ( 2hJ F-F ) in FHF - and FDF -

Del Bene, Janet E., Jordan, Meredith J. T., Perera, S. Ajith, Bartlett, Rodney J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 54 KB

english, 2001

24

Structural and Electronic Properties of an Azamacrocycle, C 26 H 18 N 6

Doll, K., Zwicknagl, G.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 40 KB

english, 2001

25

The Electronic Spectrum of H 2 COH Revisited

Bruna, Pablo J., Grein, Friedrich

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 61 KB

english, 2001

26

New Insight into the Nature of Electron Delocalization: the Driving Forces for Distorting the Geometry of Stilbene-Like Species

Yu, Zhong-Heng, Peng, Xiao-Qi

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 243 KB

english, 2001

27

Size-Dependent Switching of the Spatiotemporal Structure between a Traveling Wave and Global Rhythm

Aihara, Ryoichi, Yoshikawa, Kenichi

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 85 KB

english, 2001

28

Guided Ion Beam Studies of the Reactions of Fe + and Co + with CS 2 and COS

Rue, Chad, Armentrout, P. B., Kretzschmar, Ilona, Schröder, Detlef, Schwarz, Helmut

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 111 KB

english, 2001

29

Ionized Benzonitrile and Its Distonic Isomers in the Gas Phase

Flammang, Robert, Barbieux-Flammang, Monique, Gualano, Emmanuel, Gerbaux, Pascal, Le, Hung Thanh, Nguyen, Minh Tho, Turecek, Frantisek, Vivekananda, Shetty

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 170 KB

english, 2001