Calculation of the solvation state of organolithium compounds: Effects of basis sets and electron correlation methods

2009 ◽  
Vol 109 (1) ◽  
pp. 34-42 ◽  
Author(s):  
Lawrence M. Pratt ◽  
Darrel Jones ◽  
Andrea Sease ◽  
Donta Busch ◽  
Emmanuel Faluade ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Basis Sets ◽  
Solvation State ◽  
Organolithium Compounds ◽  
Correlation Methods

scholarly journals THE INTERACTION OF Co2+-AMMONIA MODELLING: THE COMPARATIVE STUDY BETWEEN AB INITIO AND ELECTRON CORRELATION METHODS

2010 ◽  
Vol 2 (2) ◽  
pp. 67-73
Author(s):  
Harno Dwi Pranowo ◽  
Foliatini Foliatini ◽  
Karna Wijaya
Keyword(s):  
Charge Transfer ◽  
Comparative Study ◽  
Electron Correlation ◽  
Transfer Effect ◽  
Basis Set ◽  
Basis Sets ◽  
Complex Energy ◽  
Hartree Fock ◽  
Correlation Methods ◽  
The Comparative Study

Research on comparison between Hartree-Fock method and electron correlation methods as well as the effect of size of basis sets on representing interaction of Co2+-NH3 observed from complex energy parameters and optimum geometric parameters have been carried out.The first step is screening basis sets based on charge transfer effect and BSSE value. The selected basis set does not yield charge transfer at 1,4 Å  

Theoretical study on the insertion reaction of CH(X2Π) with CH4

1997 ◽  
Vol 75 (7) ◽  
pp. 996-1001 ◽  
Author(s):  
Zhi-Xiang Wang ◽  
Ming-Bao Huang. ◽  
Ruo-Zhuang Liu
Keyword(s):  
Electron Correlation ◽  
Energy Surface ◽  
Theoretical Study ◽  
Reaction Path ◽  
Basis Sets ◽  
Insertion Reaction ◽  
Molecular Orbital Calculations ◽  
Insertion Reactions ◽  
Moller Plesset ◽  
Ch Radical

The CH + CH4 reaction has been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to second and fourth orders with the 6-31G(d,p) and 6-311++G(2d,p) basis sets. An energetically feasible insertion reaction path has been found in the potential energy surface that confirms the experimental proposal for the mechanism of the CH + CH4 reaction. The feature of the mechanism for the CH + CH4 insertion reaction is found to be different from the feature of the mechanisms for the CH + NH3, CH + H2O, and CH + HF insertion reactions, but somewhat similar to that for the CH2 + CH4 insertion reaction. Energetic results for the CH + CH4 reactions are in agreement with experiment. Keywords: CH radical, methane, reaction mechanism.

Sign in / Sign up

Export Citation Format

Share Document