Ab Initio Determination of the Force Field of Dichloromethane, Verified by Gas-Phase Infrared Frequencies and Intensities and Applied to a Combined Electron Diffraction and Microwave Investigation of Geometry

Y. Wang; J. Tremmel; J. De Smedt; C. Van Alsenoy; H. J. Geise; B. Van der Veken

doi:10.1021/jp9707192

Ab Initio Determination of the Force Field of Dichloromethane, Verified by Gas-Phase Infrared Frequencies and Intensities and Applied to a Combined Electron Diffraction and Microwave Investigation of Geometry

The Journal of Physical Chemistry A ◽

10.1021/jp9707192 ◽

1997 ◽

Vol 101 (33) ◽

pp. 5919-5925 ◽

Cited By ~ 6

Author(s):

Y. Wang ◽

J. Tremmel ◽

J. De Smedt ◽

C. Van Alsenoy ◽

H. J. Geise ◽

...

Keyword(s):

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Infrared Frequencies

Download Full-text

Ab Initio Determination of the Force Field of Dichloromethane, Verified by Gas-Phase Infrared Frequencies and Intensities and Applied to a Combined Electron Diffraction and Microwave Investigation of Geometry

The Journal of Physical Chemistry A ◽

10.1021/jp9813802 ◽

1998 ◽

Vol 102 (19) ◽

pp. 3457-3457

Author(s):

Y. Wang ◽

J. Tremmel ◽

J. De Smedt ◽

C. Van Alsenoy ◽

H. J. Geise ◽

...

Keyword(s):

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Infrared Frequencies

Download Full-text

The molecular structure of S-triazine in the gas phase determined from electron diffraction, infrared/raman data and ab initio force field calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(86)80386-6 ◽

1986 ◽

Vol 147 (3-4) ◽

pp. 321-329 ◽

Cited By ~ 31

Author(s):

W. Pyckhout ◽

I. Callaerts ◽

C. Van Alsenoy ◽

H.J. Geise ◽

A. Almenningen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Force Field Calculations

Download Full-text

The molecular structure of pyridine in the gas phase determined from electron diffraction, microwave and infrared data and ab-initio force-field calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(87)87034-5 ◽

1987 ◽

Vol 156 (3-4) ◽

pp. 315-329 ◽

Cited By ~ 38

Author(s):

W. Pyckhout ◽

N. Horemans ◽

C. Van Alsenoy ◽

H.J. Geise ◽

D.W.H. Rankin

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Force Field Calculations ◽

Infrared Data

Download Full-text

Extension of a regularizing algorithm for the determination of equilibrium geometry and force field of free molecules from joint use of electron diffraction, molecular spectroscopy and ab initio data on systems with large-amplitude oscillatory motion

Journal of Molecular Structure ◽

10.1016/s0022-2860(99)00185-4 ◽

1999 ◽

Vol 485-486 ◽

pp. 421-443 ◽

Cited By ~ 32

Author(s):

I.V. Kochikov ◽

Yu.I. Tarasov ◽

V.P. Spiridonov ◽

G.M. Kuramshina ◽

A.G. Yagola ◽

...

Keyword(s):

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Large Amplitude ◽

Molecular Spectroscopy ◽

Oscillatory Motion ◽

Equilibrium Geometry ◽

Regularizing Algorithm ◽

Free Molecules

Download Full-text

Regularizing algorithm for determination of equilibrium geometry and harmonic force field of free molecules from joint use of electron diffraction, vibrational spectroscopy and ab initio data with application to benzene

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00428-6 ◽

1998 ◽

Vol 445 (1-3) ◽

pp. 243-258 ◽

Cited By ~ 40

Author(s):

I.V. Kochikov ◽

Yu.I. Tarasov ◽

G.M. Kuramshina ◽

V.P. Spiridonov ◽

A.G. Yagola ◽

...

Keyword(s):

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Equilibrium Geometry ◽

Harmonic Force ◽

Regularizing Algorithm ◽

Free Molecules

Download Full-text

Determination of molecular structure of succinic acid in a very complex conformational landscape: Gas-phase electron diffraction (GED) and ab initio studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2011.04.034 ◽

2011 ◽

Vol 996 (1-3) ◽

pp. 120-127 ◽

Cited By ~ 7

Author(s):

Natalja Vogt ◽

Maxim A. Abaev ◽

Anatolii N. Rykov ◽

Igor F. Shishkov

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Succinic Acid ◽

Ab Initio ◽

Gas Phase ◽

Conformational Landscape ◽

Gas Phase Electron Diffraction

Download Full-text

ChemInform Abstract: 1,2-Dichlorotetrafluorocyclobutene: Gas-Phase Molecular Structure and Quadratic Force Field from an Electron-Diffraction and ab initio Study.

ChemInform ◽

10.1002/chin.199039052 ◽

1990 ◽

Vol 21 (39) ◽

Author(s):

H. THOMASSEN ◽

K. HEDBERG

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Study ◽

Quadratic Force Field

Download Full-text

Determination of the molecular structure of (CH3)3SiCHCH2 by gas-phase electron diffraction and ab initio methods

Journal of Molecular Structure ◽

10.1016/s0022-2860(96)09420-3 ◽

1997 ◽

Vol 403 (3) ◽

pp. 199-206 ◽

Cited By ~ 9

Author(s):

Elizabeth M. Page ◽

David A. Rice ◽

Robin Walsh ◽

Kolbjorn Hagen

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Methods ◽

Gas Phase Electron Diffraction

Download Full-text

ChemInform Abstract: Determination of the Molecular Structure of Ethylphosphonothioic Dichloride by Gas-Phase Electron Diffraction and ab initio Calculations.

ChemInform ◽

10.1002/chin.199127048 ◽

2010 ◽

Vol 22 (27) ◽

pp. no-no

Author(s):

D. G. ANDERSON ◽

S. CRADOCK ◽

G. A. FORSYTH ◽

D. W. H. RANKIN ◽

J. F. SULLIVAN ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Gas Phase Electron Diffraction

Download Full-text

ChemInform Abstract: Hexafluorocyclobutene: Gas-Phase Molecular Structure and Quadratic Force Field from an Electron-Diffraction and ab initio Study.

ChemInform ◽

10.1002/chin.199033045 ◽

1990 ◽

Vol 21 (33) ◽

Author(s):

A. G. CSASZAR ◽

K. HEDBERG

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Study ◽

Quadratic Force Field

Download Full-text