Volume 101; Issue 13

Journal of Physical Chemistry A

Volume 101; Issue 13

1

Development of a Hybrid Quantum Chemical and Molecular Mechanics Method with Application to Solvent Effects on the Electronic Spectra of Uracil and Uracil Derivatives

Broo, Anders, Pearl, Greg, Zerner, Michael C.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 284 KB

english, 1997

2

Ab Initio Study of Trimethyl Phosphate: Conformational Analysis, Dipole Moments, Vibrational Frequencies, and Barriers for Conformer Interconversion

George, Lisa, Viswanathan, K. S., Singh, Surjit

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 116 KB

english, 1997

3

Reaction Chemistry of ZnTe Metalorganic Vapor-Phase Epitaxy

Wilkerson, Kerri J., Kappers, Menno J., Hicks, Robert F.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 392 KB

english, 1997

4

Valence Bond and Molecular Orbital Descriptions of the Three-Electron Bond

Harcourt, Richard D.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 196 KB

english, 1997

5

Matrix-Isolation FTIR Studies and Theoretical Calculations of Hydrogen-Bonded Complexes of Imidazole. A Comparison between Experimental Results and Different Calculation Methods

Van Bael, Marlies K., Smets, Johan, Schoone, Kristien, Houben, Linda, McCarthy, William, Adamowicz, Ludwik, Nowak, Maciej J., Maes, Guido

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 258 KB

english, 1997

6

Origin of the Stereoselectivity of the Intramolecular 1,2-Hydrogen Shift in Singlet Chlorocarbenes. A Theoretical Study

Shustov, Gennadii V., Liu, Michael T. H., Rauk, Arvi

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 190 KB

english, 1997

7

Muonium Reactions with Oxalic Acid and Oxalate Ions in Water: Huge Kinetic Isotope Effects When Compared with H

Stadlbauer, John M., Barnabas, Mary V., Walker, David C.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 97 KB

english, 1997

8

Rate Coefficients of Hydroxyl Radical Reaction with Dimethyl Ether and Methyl tert -Butyl Ether over an Extended Temperature Range

Arif, Muhammad, Dellinger, Barry, Taylor, Philip H.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 139 KB

english, 1997

9

NMR Chemical Shifts of Zr@C 28 . How Shielded Can 91 Zr Get?

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 141 KB

english, 1997

10

Ab Initio Study of the Mechanism of Photolytic Deazatization of 2,3-Diazabicyclo[2.2.2]oct-2-ene and 2,3-Diazabicyclo[2.2.1]hept-2-ene

Roberson, Mark J., Simons, Jack

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 200 KB

english, 1997

11

Thermodynamic Parameters and Group Additivity Ring Corrections for Three- to Six-Membered Oxygen Heterocyclic Hydrocarbons

Lay, Tsan H., Yamada, Takahiro, Tsai, Po-Lun, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 239 KB

english, 1997

12

Infrared Spectra of Perdeuterated Naphthalene, Phenanthrene, Chrysene, and Pyrene

Bauschlicher,, Charles W., Langhoff, Stephen R., Sandford, Scott A., Hudgins, Douglas M.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 405 KB

english, 1997

13

Theoretical Study on the Stability of Low-Spin Hydridomethyl Complexes of the First-Row Transition Metal Cations

Hendrickx, M., Ceulemans, M., Gong, K., Vanquickenborne, L.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 140 KB

english, 1997

14

Cation Vibrational Spectra of Indole and Indole−Argon van der Waals Complex. A Zero Kinetic Energy Photoelectron Study

Vondrák, Tomáš, Sato, Shin-ichiro, Kimura, Katsumi

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 137 KB

english, 1997

15

Photodetachment of Singly Solvated Halide Ions

Yang, Yarjing, Linnert, Harrald V., Riveros, Jose M., Williams, Kathryn R., Eyler, John R.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 192 KB

english, 1997

16

Reaction of O( 1 D) with Silane: Direct Production of SiO

Okuda, K., Yunoki, K., Oguchi, T., Murakami, Y., Tezaki, A., Koshi, M., Matsui, H.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 244 KB

english, 1997

17

Comment on “ Ab Initio Characterization of HOClO 3 and HO 4 Cl: Implications for Atmospheric Chemistry”

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 38 KB

english, 1997

18

Contribution of the Tail of a Biexponential Energy-Transfer Probability Distribution to Thermal Unimolecular Rate Coefficients

Bernshtein, V., Oref, I., Lendvay, G.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 129 KB

english, 1997

19

Laser-Induced Fluorescence Spectroscopy of Jet-Cooled Benzophenone Ketyl Radical

Wada, Shin-ichi, Matsushita, Yoshihisa, Obi, Kinichi

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 168 KB

english, 1997

20

Comparison of the Becke−Lee−Yang−Parr and Becke−Perdew−Wang Exchange-Correlation Functionals for Geometries of Cyclopentadienyl−Transition Metal Complexes

McCullough, E. A., Aprà, E., Nichols, J.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 157 KB

english, 1997

21

Radical Cation of Naphthalene on H−ZSM-5 Zeolite and in CFCl 3 Matrix. A Theoretical and Experimental EPR, ENDOR, and ESEEM Study †

Erickson, Roland, Benetis, Nikolas P., Lund, Anders, Lindgren, Mikael

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 206 KB

english, 1997

22

Acetamidine−X + and Guanidine−X + (X = Li, Na, Mg, Al) Complexes in the Gas-Phase. A Theoretical Study

Leon, Emmanuelle, Amekraz, Badia, Tortajada, Jeanine, Morizur, Jean-Pierre, González, Ana I., Mó, Otilia, Yáñez, Manuel

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 144 KB

english, 1997

23

Absolute Fluorescence Yields from Electron-Irradiated Gases. 3. XeCl* and XeI*

Mezyk, S. P., Cooper, R., Young, J. G.

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 152 KB

english, 1997

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