The vibrational force field of diazirine from gas phase data and from ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(93)08009-s ◽

1994 ◽

Vol 320 ◽

pp. 107-123 ◽

Author(s):

Brenda P. Winnewisser ◽

Alberto Gambi ◽

Manfred Winnewisser

Keyword(s):

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

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Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

Molecular Physics ◽

10.1080/00268979709482631 ◽

1997 ◽

Vol 90 (3) ◽

pp. 495-497

Author(s):

CLAUDIO ESPOSTI ◽

FILIPPO TAMASSIA ◽

CRISTINA PUZZARINI ◽

RICCARDO TARRONI ◽

ZDENEK ZELINGER

Keyword(s):

Infrared Spectroscopy ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Spectroscopic Data ◽

Cyanogen Bromide ◽

Millimetre Wave ◽

Anharmonic Force

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Ab Initio Calculations on Sequential Reactions of Nitric Oxide with Titanium Ions in the Gas Phase

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c03461 ◽

2020 ◽

Vol 124 (25) ◽

pp. 5194-5203

Author(s):

Zahra Safaei ◽

Alireza Shayesteh

Keyword(s):

Nitric Oxide ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Sequential Reactions

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A Molecular Dynamics Study of the Role of Adatoms in SAMs of Methylthiolate on Au(111): A New Force Field Parameterized from Ab Initio Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp301378x ◽

2012 ◽

Vol 116 (28) ◽

pp. 14883-14891 ◽

Author(s):

Gabriel S. Longo ◽

Somesh Kr. Bhattacharya ◽

Sandro Scandolo

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Ab Initio Calculations ◽

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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 ◽

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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ChemInform Abstract: The Molecular Structure and Conformational Behaviour of 2-Chloro-1,3- butadiene (Chloroprene) Studied by Gas-Phase Electron Diffraction and ab initio Calculations.

10.1002/chin.199123053 ◽

2010 ◽

Vol 22 (23) ◽

pp. no-no

Author(s):

G. GUNDERSEN ◽

H. G. THOMASSEN ◽

J. E. BOGGS ◽

C. PENG

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Gas Phase Electron Diffraction

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Gas-phase vibrational spectroscopy and ab initio calculations of Rb+(H2O)n and Rb+(H2O)nAr cluster ions

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2009.08.001 ◽

2009 ◽

Vol 257 (2) ◽

pp. 157-163 ◽

Author(s):

Amy L. Nicely ◽

Dorothy J. Miller ◽

James M. Lisy

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Vibrational Spectroscopy ◽

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Molecular structure of trimethylamine–gallane, Me3N·GaH3: ab initio calculations, gas-phase electron diffraction and single-crystal X-ray diffraction studies †

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a806289g ◽

1998 ◽

pp. 3685-3692 ◽

Author(s):

Paul T. Brain ◽

Helen E. Brown ◽

Anthony J. Downs ◽

Tim M. Greene ◽

Emma Johnsen ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Single Crystal ◽

Ab Initio ◽

Gas Phase ◽

X Ray Diffraction ◽

X Ray ◽

Gas Phase Electron Diffraction

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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 ◽

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 ◽

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The Interaction of Water and Dibromine in the Gas Phase: An Investigation of the Complex H2O⋅⋅⋅Br2 by Rotational Spectroscopy and Ab Initio Calculations

Chemistry - A European Journal ◽

10.1002/1521-3765(20020215)8:4<940::aid-chem940>3.0.co;2-h ◽

2002 ◽

Vol 8 (4) ◽

pp. 940-950 ◽

Author(s):

Anthony C. Legon ◽

Jennifer M. A. Thumwood ◽

Eric R. Waclawik

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

Rotational Spectroscopy

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3-chloro-1-butene: gas-phase molecular structure and conformations as determined by electron diffraction and by molecular mechanics and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(84)87228-2 ◽

1984 ◽

Vol 118 (3-4) ◽

pp. 319-332 ◽

Author(s):

S.H. Schei

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

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