Prediction of product branching ratios in the C(P3)+C2H2→l-C3H+H∕c-C3H+H∕C3+H2 reaction using ab initio coupled clusters calculations extrapolated to the complete basis set combined with Rice-Ramsperger-Kassel-Marcus and radiationless transition theories

2007 ◽  
Vol 126 (20) ◽  
pp. 204310 ◽  
Author(s):  
A. M. Mebel ◽  
V. V. Kislov ◽  
M. Hayashi
Keyword(s):  
Ab Initio ◽  
Branching Ratios ◽  
Basis Set ◽  
Radiationless Transition ◽  
Coupled Clusters ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Product Branching

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Use of the complete basis set limit for computing highly accurate ab initio dipole moments

2020 ◽  
Vol 152 (2) ◽  
pp. 024105 ◽  
Author(s):  
Eamon K. Conway ◽  
Iouli E. Gordon ◽  
Oleg L. Polyansky ◽  
Jonathan Tennyson
Keyword(s):  
Ab Initio ◽  
Dipole Moments ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit
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