Enthalpy of Formation and Strain of Norbornane from Thermochemical Measurements and from ab Initio Calculations

2004 ◽  
Vol 108 (31) ◽  
pp. 6575-6580 ◽  
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel'yanenko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Enthalpy Of Formation

scholarly journals Инфракрасные спектры комплекса фторотан-триметиламин в сжиженном криптоне

2021 ◽  
Vol 129 (4) ◽  
pp. 454
Author(s):  
С.М. Меликова ◽  
К.С. Рутковский
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Enthalpy Of Formation ◽  
Fermi Resonance ◽  
Strong Increase ◽  
Ir Absorption ◽  
Ir Absorption Spectra ◽  
Anharmonic Interactions ◽  
The Enthalpy Of Formation

The IR absorption spectra of solutions of mixtures of halothane (C2HBrClF3) and trimethylamine ((CD3) 3N) in liquefied krypton were obtained and analyzed. Bands assigned to weak hydrogen-bonded complexes have been identified. The enthalpy of formation was estimated in a series of temperature experiments on the change in the integral intensities of the bands of monomers and complexes An extremely strong increase in the intensity of the second-order bands attributed to the first overtone of the bending CH vibrations of halothane was found. The effect is determined by strong anharmonic interactions of a resonant nature (Fermi resonance and Darling-Dennison resonance). The results of ab initio calculations reproduce the effects observed in the experiment.

Ab Initio Calculations for Hydrocarbons:  Enthalpy of Formation, Transition State Geometry, and Activation Energy for Radical Reactions

2003 ◽  
Vol 107 (43) ◽  
pp. 9147-9159 ◽  
Author(s):  
Mark Saeys ◽  
Marie-Françoise Reyniers ◽  
Guy B. Marin ◽  
Veronique Van Speybroeck ◽  
Michel Waroquier
Keyword(s):  
Activation Energy ◽  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Enthalpy Of Formation ◽  
Radical Reactions ◽  
Transition State Geometry

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
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