Computational Chemistry Predictions of Kinetics and Major Reaction Pathways for Germane Gas‐Phase Reactions

1996 ◽  
Vol 143 (8) ◽  
pp. 2646-2654 ◽  
Author(s):  
H. Simka ◽  
M. Hierlemann ◽  
M. Utz ◽  
K. F. Jensen
Keyword(s):  
Computational Chemistry ◽  
Gas Phase ◽  
Reaction Pathways ◽  
Gas Phase Reactions ◽  
Major Reaction

scholarly journals Surface astrochemistry: a computational chemistry perspective

2017 ◽  
Vol 13 (S332) ◽  
pp. 293-304
Author(s):  
H. M. Cuppen ◽  
A. Fredon ◽  
T. Lamberts ◽  
E. M. Penteado ◽  
M. Simons ◽  
...  
Keyword(s):  
Interstellar Medium ◽  
Surface Chemistry ◽  
Computational Chemistry ◽  
Gas Phase ◽  
Binding Energies ◽  
Molecular Processes ◽  
Gas Phase Reactions ◽  
Essential Input ◽  
Dust Grain ◽  
Grain Surface

AbstractMolecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry. Astrochemical models have developed over the decades to understand the molecular processes in the interstellar medium, taking into account grain surface chemistry. However, essential input information for gas-grain models, such as binding energies of molecules to the surface, have been derived experimentally only for a handful of species, leaving hundreds of species with highly uncertain estimates. Moreover, some fundamental processes are not well enough constrained to implement these into the models.The proceedings gives three examples how computational chemistry techniques can help answer fundamental questions regarding grain surface chemistry.

Gas-Phase Reactions

1981 ◽  
Author(s):  
Victor N. Kondratiev ◽  
Evgeniĭ E. Nikitin
Keyword(s):  
Gas Phase ◽  
Gas Phase Reactions

A vibrational spectroscopic and computational study of the structures of protonated imidacloprid and its fragmentation products in the gas phase

2021 ◽  
Vol 23 (5) ◽  
pp. 3377-3388
Author(s):  
Kelsey J. Menard ◽  
Jonathan Martens ◽  
Travis D. Fridgen
Keyword(s):  
Computational Chemistry ◽  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Computational Study ◽  
Unimolecular Decomposition ◽  
Decomposition Products

Vibrational spectroscopy and computational chemistry studies were combined with the aim of elucidating the structures of protonated imidacloprid (pIMI), and its unimolecular decomposition products.

Influence of Gas Mixing and Heating on Gas-Phase Reactions in GaN MOCVD Growth

2012 ◽  
Vol 1 (1) ◽  
pp. P46-P53 ◽  
Author(s):  
Ran Zuo ◽  
Haiqun Yu ◽  
Nan Xu ◽  
Xiaokun He
Keyword(s):  
Gas Phase ◽  
Gas Mixing ◽  
Gas Phase Reactions ◽  
Mocvd Growth

Gas Phase Reactions Activated by Nuclear Processes

1957 ◽  
Vol 79 (17) ◽  
pp. 4609-4616 ◽  
Author(s):  
Adon A. Gordus ◽  
John E. Willard
Keyword(s):  
Gas Phase ◽  
Gas Phase Reactions ◽  
Nuclear Processes
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