Volume 104; Issue 19

Journal of Physical Chemistry A

Volume 104; Issue 19

1

Radiative Association Reactions of Na+, Mg+, and Al+ with Abundant Interstellar Molecules. Variational Transition State Theory Calculations

Petrie, Simon, Dunbar, Robert C.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 125 KB

english, 2000

2

Free Energetics of NaI Contact and Solvent-Separated Ion Pairs in Water Clusters

Peslherbe, Gilles H., Ladanyi, Branka M., Hynes, James T.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 212 KB

english, 2000

3

Raman and Infrared Spectra, Conformational Stability, Normal Coordinate Analysis, Vibrational Assignment, and ab Initio Calculations of 3,3-Difluorobutene

Guirgis, Gamil A., Zhu, Xiaodong, Yu, Zhenhong, Durig, James R.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 163 KB

english, 2000

4

Effect of Water Density on Hydrogen Peroxide Dissociation in Supercritical Water. 2. Reaction Kinetics

Akiya, Naoko, Savage, Phillip E.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 98 KB

english, 2000

5

Electronic Spectra of the Cyclometalated Complexes M(2-thienylpyridine) 2 with M = Pd, Pt: A Theoretical Study

Pierloot, Kristine, Ceulemans, Arnout, Merchán, Manuela, Serrano-Andrés, Luis

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 138 KB

english, 2000

6

Effect of Water Density on Hydrogen Peroxide Dissociation in Supercritical Water. 1. Reaction Equilibrium

Akiya, Naoko, Savage, Phillip E.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 104 KB

english, 2000

7

Geothermal Vents and Chemical Processing: The Infrared Spectroscopy of Hydrothermal Reactions

Brill, Thomas B.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 217 KB

english, 2000

8

Conformational Flexibility of meso -Tetrakis(perfluoroalkyl)porphyrins: Energetics of Ruffling versus Saddling

Wondimagegn, Tebikie, Ghosh, Abhik

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 146 KB

english, 2000

9

Interaction Potentials and Vibrational Effects in the Acetylene Dimer

Shuler, Kimberly, Dykstra, Clifford E.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 96 KB

english, 2000

10

Photochemistry of “Super” Photoacids. 2. Excited-State Proton Transfer in Methanol/Water Mixtures

Solntsev, Kyril M., Huppert, Dan, Agmon, Noam, Tolbert, Laren M.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 179 KB

english, 2000

11

An ab Initio Study of the Kinetics of the Reactions of Halomethanes with the Hydroxyl Radical. 1: CH 2 Br 2

Louis, Florent, Gonzalez, Carlos A., Huie, Robert E., Kurylo, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 8 KB

english, 2000

12

Application of the Group Additivity Method to Alkyl Radicals: An ab Initio Study

Marsi, István, Viskolcz, Béla, Seres, László

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 146 KB

english, 2000

13

Structural and Vibrational Assignment of p -Methoxyphenethylamine Conformers

Unamuno, Iñigo, Fernández, Jose A., Longarte, Asier, Castaño, Fernando

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 248 KB

english, 2000

14

Reactions of Co, Ni, and Cu Atoms with CS 2 : Infrared Spectra and Density-Functional Calculations of SMCS, M-(η 2 -CS)S, M-CS 2 , and MCS 2+ in Solid Argon

Zhou, Mingfei, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 112 KB

english, 2000

15

Experimental Observation of a Very High Second Electron Affinity for ZrF 6 from Photodetachment of Gaseous ZrF 62- Doubly Charged Anions

Wang, Xue-Bin, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 42 KB

english, 2000

16

Ferrous Ions as Catalysts for Photochemical Reduction of CO 2 in Homogeneous Solutions

Grodkowski, J., Neta, P.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 85 KB

english, 2000

17

Dissociation of Ozonide in Water

Bentley, John, Collins, Jesse Y., Chipman, Daniel M.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 8 KB

english, 2000

18

Thermokinetic Proton Transfer and Ab Initio Studies of the [2H,S,O] + System. The Proton Affinity of HSO

Decker, Brian K., Adams, Nigel G., Babcock, Lucia M., Crawford, T. Daniel, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 139 KB

english, 2000

19

Microwave Spectrum, Conformational Equilibrium, Intramolecular Hydrogen Bonding, Tunneling, and Quantum Chemical Calculations for 1-Ethenylcyclopropan-1-ol

Leonov, Andrei, Marstokk, Karl-Magnus, de Meijere, Armin, Møllendal, Harald

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 97 KB

english, 2000

20

The OH Product State Distribution from the Photodissociation of Hexafluoroacetylacetone

Yoon, Min-Chul, Choi, Young S., Kim, Sang Kyu

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 100 KB

english, 2000

21

Reactions between Li Atoms and HX (X = F, Cl) Molecules: Semiempirical SCF MO and Matrix Isolation ESR Studies

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 382 KB

english, 2000

22

Phosphorus Chemical Shift Tensors for Tetramethyldiphosphine Disulfide: A 31 P Single-Crystal NMR, Dipolar-Chemical Shift NMR, and Ab Initio Molecular Orbital Study

Gee, Myrlene, Wasylishen, Roderick E., Eichele, Klaus, Britten, James F.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 121 KB

english, 2000

23

Effects of the Complexation by the Mg 2+ Cation on the Stereochemistry of the Sugar−Diphosphate Linkage. Ab Initio Modeling on Nucleotide−Sugars

André,, Isabelle, Tvaroska, Igor, Carver, Jeremy P.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 101 KB

english, 2000

24

Studies of Double-Layer Effects at Single-Crystal Gold Electrodes. 1. The Reduction Kinetics of Hexaamminecobalt(III) Ion in Aqueous Solutions

Hromadová, Magdaléna, Fawcett, W. Ronald

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 122 KB

english, 2000

25

Theoretical Analysis of 31 P NMR Chemical Shifts in Vanadium Phosphorus Oxides

Robert, V., Petit, S., Borshch, S. A., Bigot, B.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 86 KB

english, 2000

26

Interaction Energies of Hydrogen-Bonded Formamide Dimer, Formamidine Dimer, and Selected DNA Base Pairs Obtained with Large Basis Sets of Atomic Orbitals

Šponer, Jiří, Hobza, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 65 KB

english, 2000

27

A Determination of the Bond Dissociation Energy ( D 0 (H−SH)): Threshold Ion-Pair Production Spectroscopy (TIPPS) of a Triatomic Molecule

Shiell, R. C., Hu, X. K., Hu, Q. J., Hepburn, J. W.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 70 KB

english, 2000

28

Product Identification and Kinetics of Reactions of HCl with HNO 3 /H 2 SO 4 /H 2 O Solutions

Cappa, Christopher D., Kuipers, Sarah E., Roberts, Jeanine M., Gilbert, Abigail S., Elrod, Matthew J.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 104 KB

english, 2000

29

Sequential Mechanism of Methane Dehydrogenation over Metal (Mo or W) Oxide and Carbide Catalysts †

Zhou, Taijin, Liu, Aimin, Mo, Yirong, Zhang, Hongbin

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 476 KB

english, 2000

30

1 H and 15 N Dynamic Nuclear Polarization Studies of Carbazole

Hu, Jian Z., Solum, Mark S., Wind, Robert A., Nilsson, Brad L., Peterson, Matt A., Pugmire, Ronald J., Grant, David M.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 109 KB

english, 2000

31

Dissociation of Ozonide in Water

Bentley, John, Collins, Jesse Y., Chipman, Daniel M.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 121 KB

english, 2000

32

Characterization of Aromatic−Amide(Side-Chain) Interactions in Proteins through Systematic ab Initio Calculations and Data Mining Analyses

Duan, Guilin, Smith,, Vedene H., Weaver, Donald F.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 224 KB

english, 2000

33

Ab Initio Molecular Orbital Calculations on NO + ·(H 2 O) n Cluster Ions. Part I: Minimum-Energy Structures and Possible Routes to Nitrous Acid Formation

Hammam, Essam, Lee, E. P. F., Dyke, J. M.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 126 KB

english, 2000

34

Photoinduced Hydrogen Atom Transfer of Free-Base Porphin

Nguyen, Kiet A., Pachter, Ruth

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 60 KB

english, 2000

35

Electronic Excitation Spectrum of s -Tetrazine: An Extended-STEOM-CCSD Study

Nooijen, Marcel

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 79 KB

english, 2000

36

Solvent−Solute Interactions Probed by Picosecond Time-Resolved Fluorescence Spectroscopy: Lifetime and Anisotropy Study of S 1trans -4,4‘-Diphenylstilbene

Tan, Xin, Gustafson, Terry L.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 74 KB

english, 2000

37

Isomerization of Propylene Oxide. Quantum Chemical Calculations and Kinetic Modeling

Dubnikova, Faina, Lifshitz, Assa

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 196 KB

english, 2000

38

Heats of Formation for C n F m , C n F m + , CHF m , and CHF m +

Bauschlicher, Charles W., Ricca, Alessandra

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 51 KB

english, 2000

39

Evidence for Two Separate One-Electron Transfer Events in Excited Fulleropyrrolidine Dyads Containing Tetrathiafulvalene (TTF)

Martín, Nazario, Sánchez, Luis, Herranz, M Angeles, Guldi, Dirk M.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 264 KB

english, 2000

40

Electron Spin−Lattice Relaxation Measurement of the 3Fe-4S (S-3) Cluster in Succinate:Ubiquinone Reductase from Paracoccus Denitrificans . A Detailed Analysis Based on a Dipole−Dipole Interaction Model

Hung, Shao-Ching, Grant, Christopher V., Peloquin, Jeffrey M., Waldeck, A. Reginald, Britt, R. David, Chan, Sunney I.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 182 KB

english, 2000

41

Diatomic Halogen Anions and Related Three-Electron-Bonded Anion Radicals: Very Contrasted Performances of Møller−Plesset Methods in Symmetric vs Dissymmetric Cases

Braïda, Benoît, Hiberty, Philippe C.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 127 KB

english, 2000

42

Multiple Excited States in a Two-State Crossing Model: Predicting Barrier Height Evolution for H + Alkene Addition Reactions

Clarke, James S., Rypkema, Heather A., Kroll, Jesse H., Donahue, Neil M., Anderson, James G.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 212 KB

english, 2000

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