Quantum dynamics of the complex-forming SN2 reaction Cl−+ CD3Cl′ → ClCD3+ Cl′−on a four-dimensional coupled-cluster potential surface

2004 ◽  
Vol 6 (19) ◽  
pp. 4630-4635 ◽  
Author(s):  
Peter Botschwina ◽  
Carsten Hennig ◽  
Stefan Schmatz
Keyword(s):  
Quantum Dynamics ◽  
Potential Surface ◽  
Coupled Cluster ◽  
Sn2 Reaction

MBPT And coupled-cluster activation barriers. The model SN2 reaction: H−+CH3F*lrhar2;CH4+F−

1989 ◽  
Vol 159 (2-3) ◽  
pp. 155-158 ◽  
Author(s):  
Miroslav Urban ◽  
Geerd H.F. Diercksen ◽  
Ivan Černušák ◽  
Zdeněk Havlas
Keyword(s):  
Coupled Cluster ◽  
Activation Barriers ◽  
Sn2 Reaction

scholarly journals Curve crossing in a manifold of coupled electronic states: direct quantum dynamics simulations of formamide

2018 ◽  
Vol 212 ◽  
pp. 191-215 ◽  
Author(s):  
K. Eryn Spinlove ◽  
Gareth W. Richings ◽  
Michael A. Robb ◽  
Graham A. Worth
Keyword(s):  
Quantum Dynamics ◽  
Organic Molecules ◽  
Potential Surface ◽  
Electronic States ◽  
Small Organic Molecules ◽  
Direct Dynamics ◽  
Dynamics Simulations ◽  
Curve Crossing

Fully quantum direct dynamics simulations generate the potential surface manifold for the photo-excited dynamics of small organic molecules.

scholarly journals Sub-system quantum dynamics using coupled cluster downfolding techniques

2020 ◽  
Vol 152 (24) ◽  
pp. 244127 ◽  
Author(s):  
Karol Kowalski ◽  
Nicholas P. Bauman
Keyword(s):  
Quantum Dynamics ◽  
Coupled Cluster ◽  
System Quantum

A multireference coupled-cluster approach to quantum dynamics

1991 ◽  
Vol 186 (1) ◽  
pp. 84-90 ◽  
Author(s):  
Sruti Guha ◽  
Debashis Mukherjee
Keyword(s):  
Quantum Dynamics ◽  
Coupled Cluster ◽  
Cluster Approach
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