Ab initio calculation of entropy and heat capacity of gas-phase n-alkanes with hetero-elements O and S: Ethers/alcohols and sulfides/thiols

2006 ◽  
Vol 328 (1-3) ◽  
pp. 251-258 ◽  
Author(s):  
P. Vansteenkiste ◽  
T. Verstraelen ◽  
V. Van Speybroeck ◽  
M. Waroquier
Keyword(s):  
Heat Capacity ◽  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Calculation

Ab initio calculation of the thermochemical data on the H3O++H2O=H5O+2 gas‐phase clustering

1984 ◽  
Vol 80 (4) ◽  
pp. 1576-1578 ◽  
Author(s):  
Shinichi Yamabe ◽  
Tsutomu Minato ◽  
Kimihiko Hirao
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Calculation ◽  
Thermochemical Data

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.

The ab-initio calculation of the gas phase ion mobility of Na+ in N2

1999 ◽  
Vol 248 (1) ◽  
pp. 127-135 ◽  
Author(s):  
Alexandra E Thompson ◽  
Robert G.A.R Maclagan ◽  
Peter W Harland
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ion Mobility ◽  
Ab Initio Calculation ◽  
Gas Phase Ion

Ab initio calculation of gas-phase ion mobilities of third period atomic ions in helium

1995 ◽  
Vol 91 (24) ◽  
pp. 4355 ◽  
Author(s):  
Stephen T. Grice ◽  
Peter W. Harland ◽  
Robert G. A. R. Maclagan ◽  
Alexandra E. Thompson
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Calculation ◽  
Atomic Ions ◽  
Gas Phase Ion

Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phasen-Alkanes Using Internal Rotations

2003 ◽  
Vol 107 (17) ◽  
pp. 3139-3145 ◽  
Author(s):  
P. Vansteenkiste ◽  
V. Van Speybroeck ◽  
G. B. Marin ◽  
M. Waroquier
Keyword(s):  
Heat Capacity ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Internal Rotations
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