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

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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

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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

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ChemInform Abstract: Structure Determination of Propanal by Joint Analysis of Gas Electron Diffraction, Microwave and IR Spectroscopy, Including Constraints and a Valence Force Field from Geometry Relaxed Ab-Initio Calculations.

Chemischer Informationsdienst ◽

10.1002/chin.198426053 ◽

1984 ◽

Vol 15 (26) ◽

Author(s):

P. VAN NUFFEL ◽

L. VAN DEN ENDEN ◽

C. VAN ALSENOY ◽

H. J. GEISE

Keyword(s):

Electron Diffraction ◽

Ir Spectroscopy ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structure Determination ◽

Joint Analysis ◽

Valence Force Field ◽

Abstract Structure

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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

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Structure determination of propanal by joint analysis of gas electron diffraction, microwave and infrared spectroscopy, including constraints and a valence force field from geometry relaxed ab-initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(84)80187-8 ◽

1984 ◽

Vol 116 (1-2) ◽

pp. 99-118 ◽

Cited By ~ 33

Author(s):

P. Van Nuffel ◽

L. Van Den Enden ◽

C. Van Alsenoy ◽

H.J. Geise

Keyword(s):

Infrared Spectroscopy ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structure Determination ◽

Joint Analysis ◽

Valence Force ◽

Valence Force Field

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A high-precision Ab initio determination of the equilibrium geometry and force field of HOC+

Journal of Molecular Spectroscopy ◽

10.1016/0022-2852(87)90060-9 ◽

1987 ◽

Vol 121 (2) ◽

pp. 440-449 ◽

Cited By ~ 10

Author(s):

D.J. DeFrees ◽

P.R. Bunker ◽

J.S. Binkley ◽

A.D. McLean

Keyword(s):

Force Field ◽

Ab Initio ◽

High Precision ◽

Equilibrium Geometry

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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

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Pyrrolizin-3-one and its 1,2-dihydro derivative: structures of the free molecules determined by electron diffraction and ab initio calculations and in the crystal by X-ray diffractionElectronic supplementary information (ESI) available: further experimental data. See http://www.rsc.org/suppdata/p2/b1/b102475m/

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b102475m ◽

2001 ◽

pp. 2195-2201 ◽

Cited By ~ 4

Author(s):

Frank Blockhuys ◽

Sarah L. Hinchley ◽

Heather E. Robertson ◽

Alexander J. Blake ◽

Hamish McNab ◽

...

Keyword(s):

Experimental Data ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Supplementary Information ◽

X Ray ◽

Dihydro Derivative ◽

Free Molecules

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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

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Development of a computer program for the determination of force field parameters derived from ab initio pes

10.1063/1.47857 ◽

1995 ◽

Author(s):

Ugo Cosentino ◽

Giorgio Moro ◽

Demetrio Pitea ◽

Mercedes Procopio ◽

Pier Carlo Fantucci

Keyword(s):

Computer Program ◽

Force Field ◽

Ab Initio ◽

Force Field Parameters

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