An ab initio MO study on electron transfer in gas-phase hydrated clusters: O2-(H2O)n + O2 .fwdarw. O2 + O2-(H2O)n (n = 0, 1, and 2)

Katsuhisa. Ohta; Keiji. Morokuma

doi:10.1021/j100286a030

An ab initio MO study on electron transfer in gas-phase hydrated clusters: O2-(H2O)n + O2 .fwdarw. O2 + O2-(H2O)n (n = 0, 1, and 2)

The Journal of Physical Chemistry ◽

10.1021/j100286a030 ◽

1987 ◽

Vol 91 (2) ◽

pp. 401-406 ◽

Cited By ~ 54

Author(s):

Katsuhisa. Ohta ◽

Keiji. Morokuma

Keyword(s):

Electron Transfer ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Mo ◽

Hydrated Clusters

Download Full-text

The molecular structure of methyl(vinyl)-N-nitroamine reinvestigated by gas phase electron diffraction and ab initio MO calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00160-9 ◽

1997 ◽

Vol 413-414 ◽

pp. 521-525 ◽

Cited By ~ 1

Author(s):

Igor F. Shishkov ◽

Lev V. Vilkov ◽

Lyudmila V. Khristenko ◽

Per N. Skancke

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Methyl Vinyl ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo ◽

Gas Phase Electron Diffraction

Download Full-text

Proton transfer between carbon acids and methoxide: Studies in methanol, the gas phase and by ab initio MO calculations

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.19981020341 ◽

1998 ◽

Vol 102 (3) ◽

pp. 567-572 ◽

Cited By ~ 3

Author(s):

Heinz F. Koch ◽

Masaaki Mishima ◽

Han Zuilhof

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Carbon Acids ◽

Ab Initio Mo

Download Full-text

ChemInform Abstract: Stereoelectronic Effects in Intramolecular Long-Distance Electron Transfer in Radical Anions as Predicted by ab initio MO Calculations

Chemischer Informationsdienst ◽

10.1002/chin.198628158 ◽

1986 ◽

Vol 17 (28) ◽

Author(s):

K. OHTA ◽

G. L. CLOSS ◽

K. MOROKUMA ◽

N. J. GREEN

Keyword(s):

Electron Transfer ◽

Ab Initio ◽

Radical Anions ◽

Mo Calculations ◽

Long Distance ◽

Stereoelectronic Effects ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo

Download Full-text

Structure and Reactivity of Protonated α,α,α-Trifluorotoluene in the Gas Phase. A Combined FT-ICR, Radiolytic, and ab Initio MO Study

The Journal of Physical Chemistry ◽

10.1021/jp961075l ◽

1996 ◽

Vol 100 (51) ◽

pp. 19859-19863 ◽

Cited By ~ 4

Author(s):

Massimiliano Aschi ◽

Barbara Chiavarino ◽

Maria Elisa Crestoni ◽

Simonetta Fornarini

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Ab Initio Mo ◽

Ft Icr

Download Full-text

A GAUSSIAN-1 Type Ab Initio MO Study of the [CH2NO]+Potential Energy Surface. Theoretical Support for the Existence of Three Experimentally Distinguishable Isomers in the Gas Phase

Israel Journal of Chemistry ◽

10.1002/ijch.199300034 ◽

1993 ◽

Vol 33 (3) ◽

pp. 277-286 ◽

Cited By ~ 1

Author(s):

Jan Hrušák ◽

Max C. Holthausen ◽

Norman Goldberg ◽

Muhammad Iraqi ◽

Wolfram Koch ◽

...

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Gas Phase ◽

Energy Surface ◽

Theoretical Support ◽

Ab Initio Mo ◽

Type Ab

Download Full-text

Comparative ab initio MO investigation on the reactivity of the three NH(a 1 Δ), NH(X 3 Σ − ) and NH 2 (X̃ 2 B 1 ) radical species in their bimolecular abstraction gas-phase reaction with the HN 3 molecule

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00452-8 ◽

2000 ◽

Vol 531 (1-3) ◽

pp. 283-299 ◽

Cited By ~ 25

Author(s):

E Henon ◽

F Bohr

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Phase Reaction ◽

Radical Species ◽

Gas Phase Reaction ◽

Ab Initio Mo

Download Full-text

ChemInform Abstract: VINYL CATIONS. COMPARISON OF GAS-PHASE THERMODYNAMIC AND SOLVOLYSIS DATA WITH AB INITIO MO CALCULATIONS

Chemischer Informationsdienst ◽

10.1002/chin.198218080 ◽

1982 ◽

Vol 13 (18) ◽

Author(s):

H. MAYR ◽

R. SCHNEIDER ◽

D. WILHELM ◽

P. VON R. SCHLEYER

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Mo Calculations ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo

Download Full-text

Combined ab initio MO and experimental studies on unimolecular hydrogen fluoride loss from protonated fluorobenzene in the gas phase

Journal of the American Chemical Society ◽

10.1021/ja00058a057 ◽

1993 ◽

Vol 115 (5) ◽

pp. 2015-2020 ◽

Cited By ~ 38

Author(s):

Jan Hrusak ◽

Detlef Schroeder ◽

Thomas Weiske ◽

Helmut Schwarz

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Hydrogen Fluoride ◽

Experimental Studies ◽

Ab Initio Mo

Download Full-text

Inductive and Steric Effects on the Gas-Phase Structure of tert-Butyl Acetate. Electron Diffraction and ab Initio MO Investigations

The Journal of Physical Chemistry ◽

10.1021/j100086a008 ◽

1994 ◽

Vol 98 (35) ◽

pp. 8632-8635 ◽

Cited By ~ 16

Author(s):

Hiroshi Takeuchi ◽

J. Enmi ◽

Manabu Onozaki ◽

Toru Egawa ◽

Shigehiro Konaka

Keyword(s):

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Phase Structure ◽

Butyl Acetate ◽

Steric Effects ◽

Tert Butyl ◽

Ab Initio Mo ◽

Gas Phase Structure

Download Full-text

Ab initio MO study on the structures of OH − (H 2 O) n in the gas phase

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00214-6 ◽

2000 ◽

Vol 498 (1-3) ◽

pp. 87-91 ◽

Cited By ~ 14

Author(s):

M Masamura

Keyword(s):

Ab Initio ◽

Gas Phase ◽

Ab Initio Mo

Download Full-text