Experimental evidence for the existence of the protonitronium dication (HONO2+) in the gas phase and ab initio molecular orbital calculations of its potential energy surface

1993 ◽  
Vol 115 (14) ◽  
pp. 6312-6316 ◽  
Author(s):  
Thomas Weiske ◽  
Wolfram Koch ◽  
Helmut Schwarz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Experimental Evidence ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Energy Surface ◽  
Molecular Orbital Calculations

Bicyclo[2.1.1]hex-1-yl Cation: an Ab Initio Study of the C6H9+ Potential-Energy Surface

1993 ◽  
Vol 46 (8) ◽  
pp. 1301 ◽  
Author(s):  
CH Schiesser
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Barrier ◽  
Energy Surface ◽  
Molecular Orbital Theory ◽  
Extensive Investigation ◽  
Ab Initio Study ◽  
Orbital Theory

An extensive investigation of the C6H9+ potential-energy surface by ab initio molecular orbital theory is reported. Calculations at the RHF/6-31G* level of theory predict that the bicyclo[2.1.1]hex-1-yl cation (2b) rearranges to the 3-methylenecyclopentyl cation (7b) with an energy barrier of only 0.3 kJ mol-1. Inclusion of electron correlation in the calculation casts doubt on the gas-phase existence of (2b) which is predicted to rearrange without barrier at the MP2/6-31G* level of theory.

Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface

2017 ◽  
Vol 19 (29) ◽  
pp. 19341-19351 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Cipriano Rangel ◽  
Yury V. Suleimanov
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Kinetics Study ◽  
Abstraction Reaction ◽  
Cyano Radical ◽  
Hydrogen Abstraction Reaction

We have developed an analytical full-dimensional potential energy surface, named PES-2017, for the gas-phase hydrogen abstraction reaction between the cyano radical and methane.

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