scholarly journals A quantum mechanical insight into SN2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl−⋯CH3Cl pre-reaction complex with the VENUS suite of codes

2018 ◽  
Vol 149 (16) ◽  
pp. 164113 ◽  
Author(s):  
Xinyou Ma ◽  
Giovanni Di Liberto ◽  
Riccardo Conte ◽  
William L. Hase ◽  
Michele Ceotto
Keyword(s):  
Quantum Mechanical ◽  
Initial Value ◽  
Sn2 Reactions ◽  
Reaction Complex ◽  
Initial Value Representation ◽  
Vibrational Features ◽  
Insight Into ◽  
Value Representation

Rate constants and isotope effects for the CH3+H2→CH4+H reaction by an approximate semiclassical initial-value representation method

2001 ◽  
Vol 341 (3-4) ◽  
pp. 351-357 ◽  
Author(s):  
Antonio Fernández-Ramos ◽  
Emilio Martı́nez-Núñez ◽  
Zorka Smedarchina ◽  
Saulo A. Vázquez
Keyword(s):  
Rate Constants ◽  
Isotope Effects ◽  
Initial Value ◽  
Initial Value Representation ◽  
Representation Method ◽  
Value Representation

A study of the semiclassical initial value representation at short times

2002 ◽  
Vol 116 (14) ◽  
pp. 5925-5932 ◽  
Author(s):  
Joachim Ankerhold ◽  
Markus Saltzer ◽  
Eli Pollak
Keyword(s):  
Initial Value ◽  
Initial Value Representation ◽  
Short Times ◽  
Value Representation

scholarly journals First-principles semiclassical initial value representation molecular dynamics

2009 ◽  
Vol 11 (20) ◽  
pp. 3861 ◽  
Author(s):  
Michele Ceotto ◽  
Sule Atahan ◽  
Sangwoo Shim ◽  
Gian Franco Tantardini ◽  
Alán Aspuru-Guzik
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Initial Value ◽  
Initial Value Representation ◽  
Value Representation
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