Quantum-chemical ab initio investigation of the vibrational spectrum of halon 1113 and its anharmonic force field: A joint experimental and computational approach

2012 ◽  
Vol 397 ◽  
pp. 55-64 ◽  
Author(s):  
Nicola Tasinato ◽  
Andrea Pietropolli Charmet ◽  
Paolo Stoppa ◽  
Santi Giorgianni ◽  
Alberto Gambi
Keyword(s):  
Vibrational Spectrum ◽  
Force Field ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Computational Approach ◽  
Anharmonic Force

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

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

Quantum chemical prediction of 2H-pyran vibration spectrum

1990 ◽  
Vol 55 (1) ◽  
pp. 10-20 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Equilibrium Geometry ◽  
Heterocyclic Molecule ◽  
Vibrational Transitions ◽  
Correlation Corrections

Ab initio MO optimalization of the 2H-pyran molecule leads to a defined equilibrium geometry of this so far not identified heterocyclic molecule and to a physical justification of its existence. More advanced nonempirical wavefunctions and temperature corrections indicate that heterocyclic molecule I is energetically less stable than non-cyclic isomers II and III. Wavenumbers of fundamental vibrational transitions of heterocycle I and also known (2E)-2,4-pentadienal (IIIb were calculated using 3-21 G wavefunctions. The vibrational spectrum of compound I is predicted on the basis of correlation corrections.

The Anharmonic Force Field of Thioformaldehyde, H2CS, by ab Initio Methods

1994 ◽  
Vol 168 (2) ◽  
pp. 363-373 ◽  
Author(s):  
J.M.L. Martin ◽  
J.P. Francois ◽  
R. Gijbels
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Ab Initio Methods ◽  
Anharmonic Force

Ab initio study of spectroscopic constants and anharmonic force field of FCO2 radical

2010 ◽  
Vol 951 (1-3) ◽  
pp. 77-81 ◽  
Author(s):  
Yuting Sun ◽  
Meishan Wang ◽  
Chuanlu Yang ◽  
Yurong Guo
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Spectroscopic Constants ◽  
Ab Initio Study ◽  
Anharmonic Force

Millimetre-wave and infrared spectroscopy of Br13CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497 ◽  
Author(s):  
By CLAUDIO DEGLI 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

scholarly journals Accurate ab initio anharmonic force field and heat of formation for silane

1999 ◽  
Vol 97 (8) ◽  
pp. 945-953 ◽  
Author(s):  
Jan M. L. Martin, Kim K. Baldridge, Tim
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Heat Of Formation ◽  
Anharmonic Force

Ab initio study of spectroscopic constants and anharmonic force field of Ge74Cl2

2007 ◽  
Vol 126 (19) ◽  
pp. 194301 ◽  
Author(s):  
Weixiu Pang ◽  
Meishan Wang ◽  
Chuanlu Yang ◽  
Yongfeng Zhang
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Spectroscopic Constants ◽  
Ab Initio Study ◽  
Anharmonic Force
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