scholarly journals Geometries and energetics of methanol–ethanol clusters: a VUV laser/time-of-flight mass spectrometry and density functional theory study

2007 ◽  
Vol 85 (10) ◽  
pp. 843-852 ◽  
Author(s):  
Y Liu ◽  
S Consta ◽  
F Ogeer ◽  
Y J Shi ◽  
R H Lipson
Keyword(s):  
Mass Spectrometry ◽  
Dft Calculations ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Single Photon ◽  
Cluster Formation ◽  
Time Of Flight ◽  
Cluster Ions ◽  
Flight Mass Spectrometry ◽  
Hydrogen Bonded

Hydrogen-bonded clusters, formed above liquid methanol (Me) and ethanol (Et) mixtures of various compositions, were entrained in a supersonic jet and probed using 118 nm vacuum ultraviolet (VUV) laser single-photon ionization/time-of-flight mass spectrometry. The spectra are dominated by protonated cluster ions, formed by ionizing hydrogen-bonded MemEtn neutrals, m = 0–4, n = 0–3, and m + n = 2–5. The structures and energetics of the neutral and ionic species were investigated using both the all-atom optimized potential for liquid state, OPLS-AA, and the density functional (DFT) calculations. The energetic factors affecting the observed cluster distributions were examined. Calculations indicate that the large change in binding energy going from trimer to tetramer can be attributed more to pair-wise interactions than to cooperativity effects.Key words: alcohol clusters, cluster formation, DFT calculations, mass spectrometry, vacuum ultraviolet laser.

Mechanism of the thermal decomposition of tetramethylsilane: a flash pyrolysis vacuum ultraviolet photoionization time-of-flight mass spectrometry and density functional theory study

2018 ◽  
Vol 20 (27) ◽  
pp. 18782-18789 ◽  
Author(s):  
Xinghua Liu ◽  
Jingsong Zhang ◽  
Alexis Vazquez ◽  
Daxi Wang ◽  
Shuyuan Li
Keyword(s):  
Mass Spectrometry ◽  
Density Functional Theory ◽  
Thermal Decomposition ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Time Of Flight ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Flash Pyrolysis ◽  
Flight Mass Spectrometry

Silene/silyene conversion via 1,2-shift plays an important role in H2 elimination in the process of the thermal decomposition of tetramethylsilane.

Analysis of Xanthate Derivatives by Vacuum Ultraviolet Laser-Time-of-Flight Mass Spectrometry

1998 ◽  
Vol 70 (21) ◽  
pp. 4534-4539 ◽  
Author(s):  
Y. J. Shi ◽  
X. K. Hu ◽  
D. M. Mao ◽  
S. S. Dimov ◽  
R. H. Lipson
Keyword(s):  
Mass Spectrometry ◽  
Vacuum Ultraviolet ◽  
Time Of Flight ◽  
Ultraviolet Laser ◽  
Flight Mass Spectrometry ◽  
Vacuum Ultraviolet Laser

scholarly journals Untangling the Formation Mechanisms of Biorelevant Molecules in the ISM with Photoionization Reflectron Time-of-Flight Mass Spectrometry

2015 ◽  
Vol 11 (A29A) ◽  
pp. 305-306
Author(s):  
Marko Förstel ◽  
Ralf I. Kaiser
Keyword(s):  
Mass Spectrometry ◽  
Single Photon ◽  
Time Of Flight ◽  
Formation Mechanisms ◽  
Flight Mass Spectrometry ◽  
On Line ◽  
Temperature Programmed ◽  
In Situ Infrared Spectroscopy ◽  
Complex Organic

AbstractExploiting reflectron time of flight mass spectrometry coupled with single photon ionization of the subliming molecules (PI-ReTOF-MS) during the temperature programmed desorption (TPD) and combining these data with on line and in situ infrared spectroscopy (FTIR), a versatile experimental approach has been established to elucidate the formation pathways of complex organic molecules in interstellar analog ices upon interaction with ionizing radiation at astrophysically relevant temperatures as low as 5 K.

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