Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 1. Comparison of the equilibrium geometries, transition structures, and vibrational frequencies

H. Bernhard Schlegel

doi:10.1021/j100222a009

Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 1. Comparison of the equilibrium geometries, transition structures, and vibrational frequencies

The Journal of Physical Chemistry ◽

10.1021/j100222a009 ◽

1982 ◽

Vol 86 (25) ◽

pp. 4878-4882 ◽

Cited By ~ 40

Author(s):

H. Bernhard Schlegel

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Atomic Hydrogen ◽

Vibrational Frequencies ◽

Atomic Fluorine ◽

Transition Structures ◽

Equilibrium Geometries

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Ab initio molecular orbital studies of atomic hydrogen + ethylene and atomic fluorine + ethylene. 2. Comparison of the energetics

The Journal of Physical Chemistry ◽

10.1021/j100222a010 ◽

1982 ◽

Vol 86 (25) ◽

pp. 4883-4888 ◽

Cited By ~ 25

Author(s):

H. Bernhard Schlegel ◽

Kailash C. Bhalla ◽

William L. Hase

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Atomic Hydrogen ◽

Atomic Fluorine

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ChemInform Abstract: Ab initio M0 Studies of H + C2H4and F + C2H4. Part 1. Comparison of the Equilibrium Geometries, Transition Structures, and Vibrational Frequencies. Part 2. Comparison of the Energetics.

Chemischer Informationsdienst ◽

10.1002/chin.198310129 ◽

1983 ◽

Vol 14 (10) ◽

Author(s):

H. B. SCHLEGEL ◽

K. C. BHALLA ◽

W. L. HASE

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Transition Structures ◽

Equilibrium Geometries

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Ab initio molecular orbital calculations on isolated vibrational frequencies in AMe3 radicals and radical ions ( A = B-, C, N+, Al-, Si, P+)

The Journal of Physical Chemistry ◽

10.1021/j100401a017 ◽

1986 ◽

Vol 90 (10) ◽

pp. 2057-2060 ◽

Cited By ~ 6

Author(s):

Ian Carmichael

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Vibrational Frequencies ◽

Molecular Orbital Calculations ◽

Radical Ions

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Ab initio calculations of the equilibrium geometries and vibrational frequencies of carbonyl cyanide, thiocarbonyl cyanide and thiopropynal

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(91)85206-m ◽

1991 ◽

Vol 231 ◽

pp. 87-94 ◽

Cited By ~ 6

Author(s):

James Tyrrell

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Frequencies ◽

Carbonyl Cyanide ◽

Equilibrium Geometries

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An ab initio study of the equilibrium geometries and vibrational frequencies of the group IIa difluorides MF2 (M=Be, Mg, Ca)

Chemical Physics Letters ◽

10.1016/0009-2614(90)85178-f ◽

1990 ◽

Vol 169 (1-2) ◽

pp. 138-144 ◽

Cited By ~ 21

Author(s):

John M. Dyke ◽

Timothy G. Wright

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Ab Initio Study ◽

Equilibrium Geometries

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An ab initio molecular orbital study of the structure and vibrational frequencies of methyl copper hydride, CH3CuH

Chemical Physics ◽

10.1016/0301-0104(88)90026-2 ◽

1988 ◽

Vol 121 (2) ◽

pp. 183-187 ◽

Cited By ~ 8

Author(s):

Geoffrey E. Quelch ◽

Ian H. Hillier

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Vibrational Frequencies ◽

Copper Hydride ◽

Molecular Orbital Study ◽

Orbital Study

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Structure, vibrational frequencies, and thermodynamic properties of hydrogen peroxide dimers: An ab initio molecular orbital study

The Journal of Chemical Physics ◽

10.1063/1.466429 ◽

1994 ◽

Vol 100 (4) ◽

pp. 2871-2877 ◽

Cited By ~ 26

Author(s):

O. Mó ◽

M. Yáñez ◽

I. Rozas ◽

J. Elguero

Keyword(s):

Hydrogen Peroxide ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Frequencies ◽

Molecular Orbital Study ◽

Orbital Study

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Self‐Consistent Molecular Orbital Methods. V. Ab Initio Calculation of Equilibrium Geometries and Quadratic Force Constants

The Journal of Chemical Physics ◽

10.1063/1.1673611 ◽

1970 ◽

Vol 52 (8) ◽

pp. 4064-4072 ◽

Cited By ~ 209

Author(s):

Marshall D. Newton ◽

William A. Lathan ◽

Warren J. Hehre ◽

John A. Pople

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Ab Initio Calculation ◽

Force Constants ◽

Self Consistent ◽

Equilibrium Geometries

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ChemInform Abstract: Structure, Vibrational Frequencies, and Thermodynamic Properties of Hydrogen Peroxide Dimers: An ab initio Molecular Orbital Study.

ChemInform ◽

10.1002/chin.199422002 ◽

2010 ◽

Vol 25 (22) ◽

pp. no-no

Author(s):

O. MO ◽

M. YANEZ ◽

I. ROZAS ◽

J. ELGUERO

Keyword(s):

Hydrogen Peroxide ◽

Thermodynamic Properties ◽

Ab Initio ◽

Molecular Orbital ◽

Vibrational Frequencies ◽

Molecular Orbital Study ◽

Orbital Study ◽

Abstract Structure

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An ab initio molecular orbital study of the structure and vibrational frequencies of CH3MgH

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29878301637 ◽

1987 ◽

Vol 83 (9) ◽

pp. 1637 ◽

Cited By ~ 6

Author(s):

Geoffrey E. Quelch ◽

Ian H. Hillier

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Vibrational Frequencies ◽

Molecular Orbital Study ◽

Orbital Study

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