Volume 106; Issue 5

Journal of Physical Chemistry A

Volume 106; Issue 5

1

Dissociation Potential Curves of Low-Lying States in Transition Metal Hydrides. I. Hydrides of Group 4

Koseki, Shiro, Ishihara, Yohei, Umeda, Hiroaki, Fedorov, Dmitri G., Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 259 KB

english, 2002

2

Self-Modeling Curve Resolution Study of Temperature-Dependent Near-Infrared Spectra of Water and the Investigation of Water Structure

Šašić, S., Segtnan, V. H., Ozaki, Y.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 103 KB

english, 2002

3

A Comparative Theoretical Study on DMABN: Significance of Excited State Optimized Geometries and Direct Comparison of Methodologies

Parusel, Andreas B. J., Rettig, Wolfgang, Sudholt, Wibke

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 205 KB

english, 2002

4

Can the Radical Anion of Alkyl-2-cyanoacrylates Initiate Anionic Polymerization of These Instant Adhesive Monomers?

Brinkmann, Nicole R., Schaefer, Henry F., Sanderson, Cynthia T., Kutal, Charles

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 84 KB

english, 2002

5

Selective Hydrogenation of Acetylene in an Ethylene Rich Flow: Results of Kinetic Simulations

Gislason, Jason, Xia, Wensheng, Sellers, Harrell

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 81 KB

english, 2002

6

Ab Initio Studies of MgNe n + Complexes with n = 1−4

Sapse, Anne-Marie

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 21 KB

english, 2002

7

What Are the Best Affordable Multi-Coefficient Strategies for Calculating Transition State Geometries and Barrier Heights?

Lynch, Benjamin J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 41 KB

english, 2002

8

Adsorption to Ice of n -Alcohols (Ethanol to 1-Hexanol), Acetic Acid, and Hexanal

Sokolov, O., Abbatt, J. P. D.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 96 KB

english, 2002

9

Spectroscopy and Predissociation of Acetylene in the np Gerade Rydberg States

Tsuji, Kazuhide, Arakawa, Naoko, Kawai, Akio, Shibuya, Kazuhiko

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 105 KB

english, 2002

10

Acyclic N 10 Fails as a High Energy Density Material

Strout, Douglas L.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 29 KB

english, 2002

11

Ab Initio Study of Lower Energy Phenol−Water 1≤ n ≤4 Complexes: Interpretation of Two Distinct Infrared Patterns in Spectra of Phenol−Water Tetramer †

Kryachko, Eugene S., Nakatsuji, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 161 KB

english, 2002

12

High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities

Galabov, Boris, Yamaguchi, Yukio, Remington, Richard B., Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 84 KB

english, 2002

13

Photoinduced Charge Transfer Dissociation of Al + Ethene, Propene, and Butene

Lu, W.-Y., Liu, R.-G., Wong, T.-H., Chen, J., Kleiber, P. D.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 68 KB

english, 2002

14

On Relativity, Bonding, and Valence Electron Distribution

Wang, Shu-guang, Liu, Wenjian, Schwarz, W. H. Eugen

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 106 KB

english, 2002

15

Ultrafast Nonlinear Spectroscopic Techniques in the Gas Phase and Their Density Matrix Representation

Grimberg, Bruna I., Lozovoy, Vadim V., Dantus, Marcos, Mukamel, Shaul

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 667 KB

english, 2002

16

Parametric Study of NCl(a 1 Δ) and NCl(b 1 Σ) from the Reaction of Cl/Cl 2 /He + HN 3 /He

Duo, Liping, Tang, Shukai, Li, Jian, Min, Xiangde, Sang, Fengting, Yang, Bailing

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 119 KB

english, 2002

17

Multiconfiguration Time-Dependent Hartree Dynamics on an ab Initio Reaction Surface: Ultrafast Laser-Driven Proton Motion in Phthalic Acid Monomethylester

Naundorf, H., Worth, G. A., Meyer, H.-D., Kühn, O.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 130 KB

english, 2002

18

Structure of Hydrogen-Bonded Clusters of 7-Azaindole Studied by IR Dip Spectroscopy and ab Initio Molecular Orbital Calculation

Yokoyama, Hiroshi, Wantanabe, Hidekazu, Omi, Takuichiro, Ishiuchi, Shun-ichi, Fujii, Masaaki

Journal:

Journal of Physical Chemistry A

Year:

2002

File:

PDF, 3 KB

2002

19

Four-Photon Excitation of 2,2‘-Dimethyl- p -terphenyl †

Gryczynski, Ignacy, Piszczek, Grzegorz, Gryczynski, Zygmunt, Lakowicz, Joseph R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 101 KB

english, 2002

20

Electronic Spectrum of Silicon Monosulfide: Configuration Interaction Study

Chattopadhyaya, Surya, Chattopadhyay, Anjan, Das, Kalyan Kumar

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 137 KB

english, 2002