Symmetry specificity in the unimolecular decay of the Cl−⋯CH3Cl complex: Two-mode quantum calculations on a coupled-cluster [CCSD(T)] potential energy surface

2001 ◽  
Vol 114 (12) ◽  
pp. 5233-5245 ◽  
Author(s):  
S. Schmatz ◽  
P. Botschwina ◽  
J. Hauschildt ◽  
R. Schinke
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Coupled Cluster ◽  
Quantum Calculations

A Multireference Coupled-Cluster Potential Energy Surface of Diazomethane, CH2N2

2005 ◽  
Vol 109 (44) ◽  
pp. 10148-10152 ◽  
Author(s):  
Ioannis S. K. Kerkines ◽  
Petr Čársky ◽  
Aristides Mavridis
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Coupled Cluster

scholarly journals Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method

2016 ◽  
Vol 18 (44) ◽  
pp. 30241-30253 ◽  
Author(s):  
Yuri Alexandre Aoto ◽  
Andreas Köhn
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Excellent Agreement ◽  
Rate Constant ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Title Reaction

A potential energy surface for the title reaction is constructed using a multireference coupled-cluster method, giving rate constant in excellent agreement with experiments.

Accurate characterization of the lowest triplet potential energy surface of SO2 with a coupled cluster method

2019 ◽  
Vol 150 (14) ◽  
pp. 144303
Author(s):  
Praveen Kumar ◽  
Jacek Kłos ◽  
Bill Poirier ◽  
Millard H. Alexander ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method
Sign in / Sign up

Export Citation Format

Share Document