Quantum-mechanical calculations on pressure and temperature dependence of three-body recombination reactions: Application to ozone formation rates

2004 ◽  
Vol 120 (6) ◽  
pp. 2700-2707 ◽  
Author(s):  
David Charlo ◽  
David C. Clary
Keyword(s):  
Temperature Dependence ◽  
Quantum Mechanical ◽  
Ozone Formation ◽  
Quantum Mechanical Calculations ◽  
Three Body ◽  
Recombination Reactions ◽  
Body Recombination

scholarly journals Quantum theory of hydrogen recombination

1981 ◽  
Vol 59 (7) ◽  
pp. 945-954 ◽  
Author(s):  
J. M. Greben ◽  
A. W. Thomas ◽  
A. J. Berlinsky
Keyword(s):  
Reasonable Agreement ◽  
Impulse Approximation ◽  
Quantum Mechanical ◽  
Interatomic Potentials ◽  
Shell Effects ◽  
Quantum Mechanical Treatment ◽  
Hydrogen Recombination ◽  
Three Body ◽  
The Magnetic Field ◽  
Body Recombination

A fully quantum mechanical treatment is presented of the three-body recombination process H + H + 4He → H2 + 4He for T = 1 K where measurements have recently been performed. The calculation employs accurate interatomic potentials and thermal averaging. An impulse approximation is used to obtain the most important contributions to the rate constant. Off-shell effects are found to be important and are included in the final results which are in reasonable agreement with experiment. We find that the rate of formation of ortho-H2 is substantially larger than that of para-H2. The magnetic field dependence of the recombination rate is also discussed.

The H + HeH+ → He + H2+ reaction from the ultra-cold regime to the three-body breakup: exact quantum mechanical integral cross sections and rate constants

2014 ◽  
Vol 16 (23) ◽  
pp. 11662-11672 ◽  
Author(s):  
Dario De Fazio
Keyword(s):  
Cross Sections ◽  
Rate Constants ◽  
Quantum Mechanical ◽  
Theoretical Studies ◽  
Quantum Mechanical Calculations ◽  
Exact Quantum ◽  
Three Body ◽  
Experimental And Theoretical Studies

Benchmark quantum mechanical calculations from the Wigner's regime to the three-body breakup are compared to previous experimental and theoretical studies.

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

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