Coulomb explosion imaging for gas-phase molecular structure determination: An ab initio trajectory simulation study

Weiwei Zhou; Lingfeng Ge; Graham A. Cooper; Stuart W. Crane; Michael H. Evans; Michael N. R. Ashfold; Claire Vallance

doi:10.1063/5.0024833

Coulomb explosion imaging for gas-phase molecular structure determination: An ab initio trajectory simulation study

The Journal of Chemical Physics ◽

10.1063/5.0024833 ◽

2020 ◽

Vol 153 (18) ◽

pp. 184201

Author(s):

Weiwei Zhou ◽

Lingfeng Ge ◽

Graham A. Cooper ◽

Stuart W. Crane ◽

Michael H. Evans ◽

...

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Gas Phase ◽

Simulation Study ◽

Structure Determination ◽

Coulomb Explosion ◽

Trajectory Simulation

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Ab initio prediction of gas phase molecular structure of 1-chlorsilatrane

10.1063/1.47696 ◽

1995 ◽

Author(s):

Gábor I. Csonka ◽

Pál Hencsei

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Gas Phase ◽

Ab Initio Prediction

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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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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.

ChemInform ◽

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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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

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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 ◽

Cited By ~ 24

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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A combined ab initio and gas-phase electron diffraction investigation of the molecular structure and conformation of (silylmethyl)cyclopropane

Journal of Molecular Structure ◽

10.1016/0022-2860(94)09013-f ◽

1995 ◽

Vol 346 ◽

pp. 239-248 ◽

Cited By ~ 13

Author(s):

Marwan Dakkouri ◽

Thomas Hermann

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Electron Diffraction Investigation ◽

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 ◽

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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The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2006.11.025 ◽

2007 ◽

Vol 692 (5) ◽

pp. 1161-1167 ◽

Cited By ~ 11

Author(s):

Derek A. Wann ◽

Sarah L. Hinchley ◽

Heather E. Robertson ◽

Matthew D. Francis ◽

John F. Nixon ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Dft Calculations ◽

Ab Initio ◽

Gas Phase ◽

Gas Phase Electron Diffraction ◽

Ab Initio And Dft

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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 ◽

Cited By ~ 12

Author(s):

S.H. Schei

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Gas Phase

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A study of the asymmetry of ligands in bis(trichlorosilyl)tert-butylphosphine, PBut(SiCl3)2: molecular structure by gas-phase electron diffraction and ab initio calculations

Journal of the Chemical Society Dalton Transactions ◽

10.1039/b204823j ◽

2002 ◽

pp. 3787 ◽

Cited By ~ 5

Author(s):

Sarah L. Hinchley ◽

Heather E. Robertson ◽

David W. H. Rankin ◽

Wolf-W. du Mont

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Gas Phase ◽

The Asymmetry ◽

Gas Phase Electron Diffraction

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