Theoretical study of Si2Hn (n=0–6) and Si2H+n (n=0–7): Appearance potentials, ionization potentials, and enthalpies of formation

1991 ◽  
Vol 95 (4) ◽  
pp. 2433-2444 ◽  
Author(s):  
Larry A. Curtiss ◽  
Krishnan Raghavachari ◽  
Peter W. Deutsch ◽  
John A. Pople
Keyword(s):  
Theoretical Study ◽  
Ionization Potentials ◽  
Enthalpies Of Formation

Experimental and Theoretical Study of the Structures and Enthalpies of Formation of the Synthetic Reagents 1,3-Thiazolidine-2-thione and 1,3-Oxazolidine-2-thione

2009 ◽  
Vol 113 (40) ◽  
pp. 10772-10778 ◽  
Author(s):  
María Victoria Roux ◽  
Manuel Temprado ◽  
Pilar Jiménez ◽  
Concepción Foces-Foces ◽  
Rafael Notario ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Enthalpies Of Formation

Theoretical study of the ionization potentials of boron dimer

1990 ◽  
Vol 94 (5) ◽  
pp. 1774-1781 ◽  
Author(s):  
Pablo J. Bruna ◽  
James S. Wright
Keyword(s):  
Theoretical Study ◽  
Ionization Potentials

Theoretical study on thermochemical parameters and IR spectra of chlorinated isomers of nitrobenzene

2013 ◽  
Vol 91 (10) ◽  
pp. 999-1008 ◽  
Author(s):  
Ibrahem Altarawneh ◽  
Mohammednoor Altarawneh ◽  
Saleh Rawadieh
Keyword(s):  
Experimental Data ◽  
Heat Capacity ◽  
Ir Spectra ◽  
Theoretical Study ◽  
Enthalpies Of Formation ◽  
Geometrical Parameters ◽  
Free Energies ◽  
Calculated Enthalpy ◽  
Standard Enthalpies Of Formation ◽  
Thermochemical Parameters

Thermochemical and geometrical parameters and internal rotation barriers of all chlorinated nitrobenzene isomers were calculated with the G3MP2B3 composite method. Standard entropies, standard Gibbs free energies of formation, standard enthalpies of formation, and heat capacities were calculated and compared with their corresponding available experimental data. Our calculated enthalpy values agree well with the corresponding experimental data. The temperature dependence of entropy and heat capacity has been analysed. All isomers with ortho-chlorine substituents were found to be less stable than other corresponding isomers. Rotational barriers and distortions of the benzene rings were incorporated in the calculations of values for entropy and heat capacity. The IR spectra were calculated and found to be in reasonable agreement with the experimental spectra.

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