Quantum mechanical calculations of vibrational transition probabilities in collinear atom-triatom collisions

1981 ◽  
Vol 19 (1) ◽  
pp. 105-112 ◽  
Author(s):  
S. Erkoç ◽  
J. N. Murrell
Keyword(s):  
Transition Probabilities ◽  
Quantum Mechanical ◽  
Vibrational Transition ◽  
Quantum Mechanical Calculations

QUANTUM CALCULATIONS OF HARMONIC-VIBRATIONAL TRANSITION PROBABILITIES IN COLLINEAR X2Y2 + X2Z2COLLISIONS

1991 ◽  
Vol 06 (26) ◽  
pp. 4681-4686
Author(s):  
FAHRETTIN GÖGTAŞ ◽  
NURI KOLSUZ
Keyword(s):  
Transition Probabilities ◽  
Quantum Mechanical ◽  
Vibrational Transition ◽  
Quantum Calculations ◽  
Quantum Mechanical Calculations ◽  
Degenerate States

Quantum-mechanical calculations of harmonic-vibrational transition probabilities were reported for nonreactive collinear X2Y2 + X2Z2 collisions. Calculations are carried out for C2H2 + C2H2, C2H2 + C2D2 and C2D2 + C2D2 systems. The dependence of transition probabilities on doubly and triply degenerate states was investigated.

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.

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

2001 ◽  
Vol 567-568 ◽  
pp. 375-384 ◽  
Author(s):  
K.L Bak ◽  
A Halkier ◽  
P Jørgensen ◽  
J Olsen ◽  
T Helgaker ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coulomb Hole

Calculation of vibrational transition probabilities in molecular collisions: A recursive algebraic procedure

1989 ◽  
Vol 91 (2) ◽  
pp. 924-928 ◽  
Author(s):  
Julián Echave ◽  
Francisco M. Fernández ◽  
Eduardo A. Castro ◽  
David A. Micha
Keyword(s):  
Transition Probabilities ◽  
Vibrational Transition ◽  
Molecular Collisions
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