Ab initio investigations of isopropyl cyanide reaction mechanisms and kinetics of formation on an icy grain model

2019 ◽  
Vol 15 (S350) ◽  
pp. 176-180
Author(s):  
Boutheïna Kerkeni
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Reaction Mechanisms ◽  
Reaction Path ◽  
Chain Structure ◽  
Straight Chain ◽  
Water Ice ◽  
Kinetics Of Formation ◽  
Grain Model ◽  
Kinetics Of

AbstractIsopropyl-cyanide (iso-PrCN) was recently observed in Sagittarius B2 with an abundance higher than its straight-chain structure isomer (n-PrCN). Here we study theoretically by means of [UMP2(full)/aug-cc-pVTZ/Amber] a hybrid ab initio/molecular mechanics methodology, the routes leading to its formation on a formaldehyde doped water ice grain model of the interstellar medium. The reaction path and the energetics are calculated, the mechanism is found to be exothermic by ∼ 30 kcal/mol and the barrier is ∼ 70 kcal/mol. We use the CVT/ZCT semiclassical method to predict the kinetics of the reaction path starting from initially adsorbed HCN and CH2CHCH3 molecules colliding from the gas phase over the temperature range [100–500K].

Experimental and ab Initio Study of the HO2·CH3OH Complex:  Thermodynamics and Kinetics of Formation†

2006 ◽  
Vol 110 (21) ◽  
pp. 6948-6959 ◽  
Author(s):  
Lance E. Christensen ◽  
Mitchio Okumura ◽  
Jaron C. Hansen ◽  
Stanley P. Sander ◽  
Joseph S. Francisco
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of Formation ◽  
Kinetics Of

GAS-PHASE REACTIONS OF V+ AND VO+ WITH METHANOL

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2693-2698 ◽  
Author(s):  
YALI CAO ◽  
XIANG ZHAO ◽  
ZICHAO TANG ◽  
BIN XIN ◽  
SHAOXIANG XIONG
Keyword(s):  
Reaction Time ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Reaction Mechanisms ◽  
Ab Initio Calculation ◽  
Gas Phase Reactions ◽  
Geometrical Structures ◽  
Reaction Processes ◽  
Ft Icr

The reactions of V + and VO + with methanol have been investigated experimentally by FT-ICR mass spectrometer and theoretically by ab initio calculation. Both V + and VO + exhibit impressive reactivity with methanol. The products distribution of different reaction time indicate that in whole reaction processes methanol is adsorbed one by one, and no more than four methanol molecules can be solved in the first shell of central ion V +. The reaction mechanisms have been proposed, and the possible geometrical structures of products are also analyzed by DFT calculations.

Ab initio investigation on the reaction path and rate for the gas-phase reaction of HO + H2O ? H2O + OH

2003 ◽  
Vol 24 (13) ◽  
pp. 1538-1548 ◽  
Author(s):  
Tadafumi Uchimaru ◽  
Asit K. Chandra ◽  
Seiji Tsuzuki ◽  
Masaaki Sugie ◽  
Akira Sekiya
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Reaction Path ◽  
Phase Reaction ◽  
Gas Phase Reaction

Reaction mechanisms and kinetics of the iminovinylidene radical with NO: Ab initio study

2014 ◽  
Vol 140 (20) ◽  
pp. 204316
Author(s):  
Ming-Kai Hsiao ◽  
Yi-Hua Chung ◽  
Yu-Ming Hung ◽  
Hui-Lung Chen
Keyword(s):  
Ab Initio ◽  
Reaction Mechanisms ◽  
Ab Initio Study ◽  
Kinetics Of

Kinetics of formation of defects of the step stopping center (SSC) type in gas-phase epitaxy of gallium arsenide

1979 ◽  
Vol 22 (6) ◽  
pp. 672-674
Author(s):  
I. V. Ivonin ◽  
L. M. Krasil'nikova ◽  
L. G. Lavrent'eva ◽  
G. F. Lymar'
Keyword(s):  
Gallium Arsenide ◽  
Gas Phase ◽  
Kinetics Of Formation ◽  
Kinetics Of

scholarly journals Physical Properties of Frozen Volatiles–Their Relevance to the Study of Comet Nuclei

1989 ◽  
Vol 116 (1) ◽  
pp. 227-241
Author(s):  
J. Klinger
Keyword(s):  
Physical Properties ◽  
Gas Production ◽  
Clathrate Hydrates ◽  
Cometary Nuclei ◽  
Water Ice ◽  
Kinetics Of Formation ◽  
Amorphous Ices ◽  
Comet Nuclei ◽  
Heating Up ◽  
Kinetics Of

AbstractThe structural and thermodynamical properties of water ice and ice mixtures containing CO, CO2, CH4, and NH3 are thought to be important for the evolution of cometary nuclei. Based on recent laboratory studies performed by several groups, an overview is given of the properties of various ices condensed at low temperatures and of their evolution during heating up to a temperature of about 200 K, typical of the perihelion temperature of a comet such as P/Halley. It is shown that the porous surface of amorphous water ice plays an important role in the retention of other volatiles. The kinetics of formation and of decomposition of clathrate hydrates are discussed. The molecular hydrates formed by NH3 are briefly presented, and the possibility of their occurrence in comet nuclei is discussed. With special attention drawn to amorphous ices and clathrate hydrates, a qualitative discussion of the influence of the physical properties of various types of ices on the thermal behavior of comet nuclei and on gas production rates of comets is presented.

Theoretical studies on the gas phase reaction mechanisms and kinetics of glyoxal with HO2 with water and without water

2011 ◽  
Vol 964 (1-3) ◽  
pp. 248-256 ◽  
Author(s):  
Bo Long ◽  
Wei-jun Zhang ◽  
Xing-feng Tan ◽  
Zheng-wen Long ◽  
Yi-bo Wang ◽  
...  
Keyword(s):  
Gas Phase ◽  
Reaction Mechanisms ◽  
Theoretical Studies ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Kinetics Of
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