Comparison of experimental time-of-flight spectra of the HF products from the F+H2 reaction with exact quantum mechanical calculations

2005 ◽  
Vol 122 (13) ◽  
pp. 134314 ◽  
Author(s):  
Lev Yu. Rusin ◽  
Mikhail B. Sevryuk ◽  
J. Peter Toennies
Keyword(s):  
Time Of Flight ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Experimental Time ◽  
Exact Quantum

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.

Sign in / Sign up

Export Citation Format

Share Document