Experimental and Theoretical Study of Chemical Equilibria in the Reactive Systems of Acetals Synthesis

2012 ◽  
Vol 51 (39) ◽  
pp. 12723-12729 ◽  
Author(s):  
Viviana M. T. M. Silva ◽  
Carla S. M. Pereira ◽  
Alírio E. Rodrigues ◽  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Reactive Systems ◽  
Chemical Equilibria

Theoretical study on the scattering resonance state and isotope effect of the F + HD(H2) → HF + D(H) reactive system

2009 ◽  
Vol 87 (5) ◽  
pp. 684-687 ◽  
Author(s):  
Hong Yue ◽  
Xi Lu ◽  
Zhengting Cai ◽  
Xiaomin Sun
Keyword(s):  
Potential Energy ◽  
Isotope Effect ◽  
Feshbach Resonance ◽  
Energy Surface ◽  
Theoretical Study ◽  
Reactive Systems ◽  
Resonance Energy ◽  
Resonance State ◽  
Reactive System ◽  
Ab Initio Method

The scattering resonance state of the F + H2reactive system has been the focus of the reactive resonance or Feshbach resonance, since the reaction can generate infrared laser. The partial potential-energy surface is constructed with the ab initio method, and the formation mechanism of the scattering resonance is studied. The resonance energy is given, and the first resonance life is estimated. The F + H2and F + HD reactive systems are investigated simultaneously to study the isotope effect, and some valuable results are achieved.

Comprehensive Experimental and Theoretical Study of Chemical Equilibria in the Reacting System of thetert-Amyl Methyl Ether Synthesis

2007 ◽  
Vol 111 (37) ◽  
pp. 10975-10984 ◽  
Author(s):  
Andreas Heintz ◽  
Simon Kapteina ◽  
Sergey P. Verevkin
Keyword(s):  
Methyl Ether ◽  
Theoretical Study ◽  
Chemical Equilibria ◽  
Ether Synthesis

Experimental and Theoretical Study of Chemical Equilibria in the Reacting System of the di-Alkyl Carbonate Synthesis.

2011 ◽  
Vol 50 (16) ◽  
pp. 9774-9780 ◽  
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Svetlana A. Kozlova ◽  
Irina Smirnova ◽  
Wolfgang Arlt
Keyword(s):  
Theoretical Study ◽  
Chemical Equilibria

Thermochemistry of Ionic Liquid Catalyzed Reactions. Experimental and Theoretical Study of Chemical Equilibria of Izomerization and Transalkylation oftert-Amylbenzenes

2009 ◽  
Vol 113 (38) ◽  
pp. 12704-12710 ◽  
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Alexey V. Toktonov ◽  
Peter Goodrich ◽  
Christopher Hardacre
Keyword(s):  
Ionic Liquid ◽  
Theoretical Study ◽  
Chemical Equilibria ◽  
Catalyzed Reactions

Thermochemistry of Ionic Liquid-Catalyzed Reactions. Experimental and Theoretical Study of Chemical Equilibria of Isomerization and Transalkylation oftert-Butylbenzenes

2008 ◽  
Vol 112 (44) ◽  
pp. 11273-11282 ◽  
Author(s):  
Sergey P. Verevkin ◽  
Svetlana A. Kozlova ◽  
Vladimir N. Emel’yanenko ◽  
Peter Goodrich ◽  
Christopher Hardacre
Keyword(s):  
Ionic Liquid ◽  
Theoretical Study ◽  
Chemical Equilibria ◽  
Catalyzed Reactions

The effect of cardiac output changes on end-expired volatile anaesthetic concentrations - a theoretical study

Anaesthesia ◽  
2001 ◽  
Vol 56 (11) ◽  
pp. 1034-1040 ◽  
Author(s):  
R. R. Kennedy ◽  
A. B. Baker
Keyword(s):  
Cardiac Output ◽  
Theoretical Study ◽  
Volatile Anaesthetic

Theoretical study of ground and excited state potential energy surfaces for the Ca + -H 2 complex

2000 ◽  
Vol 98 (7) ◽  
pp. 419-427 ◽  
Author(s):  
E. Czuchaj, M. Krosnicki, H. Stoll
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Theoretical Study ◽  
State Potential ◽  
Energy Surfaces

RESEARCH NOTE Theoretical study of the CH3 + NS and related reactions: mechanism of HCN formation

1999 ◽  
Vol 96 (12) ◽  
pp. 1817-1822
Author(s):  
TRUNG NGOC LE, LOC THANH NGUYEN, MINH THO
Keyword(s):  
Theoretical Study ◽  
Research Note ◽  
Reactions Mechanism

Molecular Ordering of a Nematogen at Phase Transition Temperature - A Theoretical Study

2002 ◽  
Vol 75 (4-5) ◽  
pp. 413-421
Author(s):  
Durga Prasad Ojha ◽  
Devesh Kumar ◽  
V.G.K.M. Pisipati
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Phase Transition Temperature ◽  
Theoretical Study ◽  
Molecular Ordering
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