Regularity in highly excited vibrational dynamics of NOCl (X 1A′): Quantum mechanical calculations on a new potential energy surface

2003 ◽  
Vol 119 (8) ◽  
pp. 4251-4261 ◽  
Author(s):  
Takefumi Yamashita ◽  
Shigeki Kato
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Vibrational Dynamics

Eliminierung von Aceton und Bildung von protoniertem Aceton bei der chemischen Ionisation von [2.2.6.6]-Tetramethylcyclohexanon/ Elimination of Acetone and Formation of Protonated Acetone from [2,2,6,6]-Tetramethylcyclohexanone under the Condition of Chemical Ionisation

1982 ◽  
Vol 37 (9) ◽  
pp. 1169-1173 ◽  
Author(s):  
Roland Wolfschütz ◽  
Wilfried Franke ◽  
Nikolaus Heinrich ◽  
Helmut Schwarz ◽  
Wolfgang Blum ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Ring Contraction ◽  
Semi Empirical ◽  
Chemical Ionisation

Abstract By means of appropriately D and 13C labelled precursors it is shown that the proton catalysed degradation of [2,2,6,6]-tetramethyl cyclohexanone {e.g. elimination of acetone and formation of protonatecl acetone from [MH]+) proceeds via two distinct pathways. The energetically favoured one (pathway A, Scheme 1) involves a sequence of [1,2]-methyl migration, ring contraction and methyl migration, whereas the energetically less attractive path B commences with a Wagner-Meerwein ring contraction, followed by hydroxyl and methyl migration. Semi-empirical quantum mechanical calculations (MNDO) are em-ployed to explore computationally relevant parts of the potential energy surface. The syntheses of the specifically 13C labelled title compounds (1 a, b) are described in detail.

Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface

2018 ◽  
Vol 20 (45) ◽  
pp. 28425-28434 ◽  
Author(s):  
Benhui Yang ◽  
P. Zhang ◽  
C. Qu ◽  
P. C. Stancil ◽  
J. M. Bowman ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Polynomial Method ◽  
Vibrational Dynamics ◽  
Close Coupling ◽  
High Level

A six-dimensional potential energy surface for the CS–H2 system was computed using high-level ab initio theory and fitted using a hybrid invariant polynomial method. Quantum close-coupling scattering calculations have been carried out for rovibrational quenching transitions of CS induced by H2.

The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface

2002 ◽  
Vol 107 (3) ◽  
pp. 147-153 ◽  
Author(s):  
Xavier Prat-Resina ◽  
Mireia Garcia-Viloca ◽  
Gerald Monard ◽  
Angels González-Lafont ◽  
José M. Lluch ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Stationary Points ◽  
Quantum Mechanical

Quantum-Mechanical Study of the Collision Dynamics of O2(3Σg−) + O2(3Σg−) on a New ab Initio Potential Energy Surface†

2009 ◽  
Vol 113 (52) ◽  
pp. 14952-14960 ◽  
Author(s):  
Jesús Pérez-Ríos ◽  
Massimiliano Bartolomei ◽  
José Campos-Martínez ◽  
Marta I. Hernández ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Collision Dynamics ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction

1993 ◽  
Vol 213 (1-2) ◽  
pp. 10-16 ◽  
Author(s):  
Steven L. Mielke ◽  
Gillian C. Lynch ◽  
Donald G. Truhlar ◽  
David W. Schwenke
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Section ◽  
Energy Surface ◽  
Quantum Mechanical
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