Volume 110; Issue 16

Journal of Physical Chemistry A

Volume 110; Issue 16

1

Water Dimers in the Atmosphere III: Equilibrium Constant from a Flexible Potential†

Scribano, Yohann, Goldman, Nir, Saykally, R. J., Leforestier, Claude

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 350 KB

english, 2006

2

Hyperfine Coupling Constants of the Azafullerenes C 19 N, C 59 N, C 69 N, and C 75 N †

Schrier, Joshua, Whaley, K. Birgitta

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 148 KB

english, 2006

3

Coupled-States Statistical Investigation of Vibrational and Rotational Relaxation of OH( 2 Π) by Collisions with Atomic Hydrogen †

Atahan, Sule, Alexander, Millard H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 192 KB

english, 2006

4

Low-Dimensional Manifolds in Reaction−Diffusion Equations. 1. Fundamental Aspects †

Davis, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 316 KB

english, 2006

5

Comparison of Perturbative and Variational Treatments of Molecular Vibrations: Application to the Vibrational Spectrum of HFCO up to 8000 cm -1†

Iung, Christophe, Ribeiro, Fabienne, Sibert, Edwin L.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 432 KB

english, 2006

6

Rovibrational Structures in Floppy Triatomics: Distributed Gaussian Functions Treatment for the Ne 2 H - System †

Baccarelli, Isabella, Gianturco, Francesco A., González-Lezana, Tomás, Delgado-Barrio, Gerardo, Miret-Artés, Salvador, Villarreal, Pablo

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 127 KB

english, 2006

7

Quantum Trajectory Dynamics in Arbitrary Coordinates †

Rassolov, Vitaly A., Garashchuk, Sophya, Schatz, George C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 102 KB

english, 2006

8

Some Comments from John C. Light

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 5 KB

english, 2006

9

Tunneling Splitting of Energy Levels and Rotational Constants in the Vinyl Radical C 2 H 3†

Mil'nikov, Gennady V., Ishida, Toshimasa, Nakamura, Hiroki

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 85 KB

english, 2006

10

Publications of John C. Light

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 35 KB

english, 2006

11

Quantum Statistical Study of O + O 2 Isotopic Exchange Reactions: Cross Sections and Rate Constants †

Lin, Shi Ying, Guo, Hua

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 125 KB

english, 2006

12

Assignment and Extraction of Dynamics of a Small Molecule with a Complex Vibrational Spectrum: Thiophosgene †

Jung, Christof, Taylor, Howard S., Sibert, Edwin L.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 475 KB

english, 2006

13

Bessel−Zernike Discrete Variable Representation Basis †

Cerjan, Charles

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 49 KB

english, 2006

14

Excited States of Weakly Bound Bosonic Clusters: Discrete Variable Representation and Quantum Monte Carlo †

Nightingale, M. P., Roy, Pierre-Nicholas

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 94 KB

english, 2006

15

Molecular Dynamics Simulation of Laser Desorption of a Fragment of Protein Kinase A from Two MALDI Matrices †

Wang, Cheng, Wong, Chung F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 702 KB

english, 2006

16

Photodissociation of HBr. 1. Electronic Structure, Photodissociation Dynamics, and Vector Correlation Coefficients †

Smolin, Andrey G., Vasyutinskii, Oleg S., Balint-Kurti, Gabriel G., Brown, Alex

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 178 KB

english, 2006

17

Low-Dimensional Manifolds in Reaction−Diffusion Equations. 2. Numerical Analysis and Method Development †

Davis, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 299 KB

english, 2006

18

Curriculum Vitae of John C. Light

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 5 KB

english, 2006

19

Ab Initio Molecular Dynamics with Discrete Variable Representation Basis Sets: Techniques and Application to Liquid Water †

Lee, Hee-Seung, Tuckerman, Mark E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 168 KB

english, 2006

20

Quantum Mechanical Study of the Correlation of Attack and Recoil Angles for the Cl + H 2 Reaction Using the Stereodirected and Discrete Variable Representations on Two Potential Energy Surfaces †

Skouteris, Dimitris, Laganà, Antonio

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 92 KB

english, 2006

21

A Test of the Continuous Configuration Time-Dependent Self-Consistent Field (CC-TDSCF) Method on the H + CH 4 Reaction †

Zhang, Liling, Lee, Soo-Y., Zhang, Dong H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 92 KB

english, 2006

22

Photodissociation of Cyclobutyl Bromide at 234 nm Studied Using Velocity Map Imaging †

Liu, Yi, Lau, Kai-Chung, Butler, Laurie J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 282 KB

english, 2006

23

Fully Quantum Rovibrational Calculation of the He(H 2 ) Bound and Resonance States †

Xiao, Yingsheng, Poirier, Bill

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 64 KB

english, 2006

24

Quantum Molecular Dynamics Study of the Reaction of O 2 with HOCO †

Yu, Hua-Gen, Muckerman, James T.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 170 KB

english, 2006

25

Structural Transitions and Melting in LJ 74-78 Lennard-Jones Clusters from Adaptive Exchange Monte Carlo Simulations †

Mandelshtam, Vladimir A., Frantsuzov, Pavel A., Calvo, Florent

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 225 KB

english, 2006

26

A Self-Consistent Field Quantum Hydrodynamic Approach for Molecular Clusters †

Derrickson, Sean W., Bittner, Eric R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 145 KB

english, 2006

27

Photochemical Processes Induced by Vibrational Overtone Excitations: Dynamics Simulations for cis -HONO, trans -HONO, HNO 3 , and HNO 3 −H 2 O †

Miller, Y., Chaban, G. M., Finlayson-Pitts, B. J., Gerber, R. B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 583 KB

english, 2006

28

General Laser Interaction Theory in Atom−Diatom Systems for Both Adiabatic and Nonadiabatic Cases †

Li, Xuan, Brue, Daniel A., Parker, Gregory A., Chang, Sin-Tarng

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 149 KB

english, 2006

29

Graduate Students and Postdoctoral Associates of John C. Light

Journal:

Journal of Physical Chemistry A

Year:

2006

File:

PDF, 3 KB

2006

30

Calculating Multidimensional Discrete Variable Representations from Cubature Formulas †

Degani, Ilan, Tannor, David J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 750 KB

english, 2006

31

Time-Dependent Sensitivity Analysis of Biological Networks: Coupled MAPK and PI3K Signal Transduction Pathways †

Hu, Dawei, Yuan, Jian-Min

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 196 KB

english, 2006

32

HOCl Ro-Vibrational Bound-State Calculations for Nonzero Total Angular Momentum †

Zhang, Hong, Smith, Sean C., Nanbu, Shinkoh, Nakamura, Hiroki

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 60 KB

english, 2006

33

Ab Initio Treatment of the Chemical Reaction Precursor Complex Cl( 2 P)−HF. 1. Three-Dimensional Diabatic Potential Energy Surfaces †

Fishchuk, Anna V., Wormer, Paul E. S., van der Avoird, Ad

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 209 KB

english, 2006

34

Photoelectron Spectra of Ar n ·(IHI) - ( n = 0−6, 12, 20), a Theoretical Study †

López, José G., McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 274 KB

english, 2006

35

Ro-Vibrational States of Triplet H 2 D +†

Alijah, Alexander, Varandas, António J. C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 70 KB

english, 2006

36

Tribute to John C. Light

Bačić, Zlatko, Gray, Stephen K.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 158 KB

english, 2006

37

Interactions of 2 P Atoms with Closed-Shell Diatomic Molecules: Alternative Diabatic Representations for the Electronic Anisotropy †

Grinev, Timur A., Tscherbul, Timur V., Buchachenko, Alexei A., Cavalli, Simonetta, Aquilanti, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 56 KB

english, 2006

38

Zero-Point Energy Constraint in Quasi-classical Trajectory Calculations †

Xie, Zhen, Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 156 KB

english, 2006

39

Vibrational Properties of Disordered Mono- and Bilayers of Physisorbed Sulfur Hexafluoride on Au(111) †

Rosenbaum, A. W., Freedman, M. A., Sibener, S. J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 84 KB

english, 2006

40

Theoretical Study of the Complex-Forming CH + H 2 → CH 2 + H Reaction †

Mayneris, Jordi, Saracibar, Amaia, Goldfield, Evelyn M., González, Miguel, García, Ernesto, Gray, Stephen K.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 102 KB

english, 2006

41

Theory of Diatomic Molecules in an External Electromagnetic Field from First Quantum Mechanical Principles †

Šindelka, Milan, Moiseyev, Nimrod

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 117 KB

english, 2006

42

Ab Initio Calculation of the Low-Lying Vibrational States of C 2 H 2 (Ã) in Full Dimensionality

Rheinecker, Jaime, Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 73 KB

english, 2006

43

Ab Initio Treatment of the Chemical Reaction Precursor Complex Cl( 2 P)−HF. 2. Bound States and Infrared Spectrum †

Fishchuk, Anna V., Groenenboom, Gerrit C., van der Avoird, Ad

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 233 KB

english, 2006

44

Six-Dimensional Potential Energy Surface and Rovibrational Energies of the HCCN Radical in the Ground Electronic State †

Mladenović, Mirjana, Botschwina, Peter, Puzzarini, Cristina

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 295 KB

english, 2006

45

A Nested Molecule-Independent Neural Network Approach for High-Quality Potential Fits †

Manzhos, Sergei, Wang, Xiaogang, Dawes, Richard, Carrington, Tucker

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 124 KB

english, 2006

46

Variational Reduced-Density-Matrix Theory Applied to the Potential Energy Surfaces of Carbon Monoxide in the Presence of Electric Fields †

Gidofalvi, Gergely, Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 77 KB

english, 2006