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

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 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.

Gas-phase ion chemistry of nitramide. A mass spectrometric and ab initio study of nitramide (H2N-NO2) and the H2N-NO2.+, [H2N-NO2]H+, and [HN-NO2]- ions

1993 ◽  
Vol 115 (26) ◽  
pp. 12398-12404 ◽  
Author(s):  
Marina Attina ◽  
Fulvio Cacace ◽  
Enrico Ciliberto ◽  
Giulia De Petris ◽  
Felice Grandinetti ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Mass Spectrometric ◽  
Ab Initio Study ◽  
Ion Chemistry ◽  
Gas Phase Ion Chemistry ◽  
Gas Phase Ion

Notizen: Quantum Chemical Investigations on the Structure of the Gas Phase Ion Solvates M+(DMF-CH3+)

1975 ◽  
Vol 30 (12) ◽  
pp. 1792-1793
Author(s):  
B. M. Rode ◽  
R. Ahlrichs
Keyword(s):  
Charge Transfer ◽  
Complex Formation ◽  
Ab Initio ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Basis Sets ◽  
Polarization Effects ◽  
Stabilization Energies ◽  
Gas Phase Ion ◽  
Scf Calculations

Abstract The structure of the dimethylformamide fragment (DMF-CH3+) and its complexes with Li+ and Na+ being observed in low pressure gas phase solvation has been investigated by means of ab initio SCF calculations with two different basis sets. Stabilization energies, charge transfer and polarization effects upon complex formation are discussed.

Gas phase ion chemistry and ab initio theoretical study of phosphine. III. Reactions of PH2+ and PH3+ with PH3

2000 ◽  
Vol 112 (4) ◽  
pp. 1814-1822 ◽  
Author(s):  
Paola Antoniotti ◽  
Lorenza Operti ◽  
Roberto Rabezzana ◽  
Glauco Tonachini ◽  
Gian Angelo Vaglio
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Theoretical Study ◽  
Ion Chemistry ◽  
Gas Phase Ion Chemistry ◽  
Gas Phase Ion
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