Energetic and structural features of the CH4+O(3P)→CH3+OH abstraction reaction: Does perturbation theory from a multiconfiguration reference state (finally) provide a balanced treatment of transition states?

1999 ◽  
Vol 111 (22) ◽  
pp. 10046-10052 ◽  
Author(s):  
Orlando Roberto-Neto ◽  
Francisco B. C. Machado ◽  
Donald G. Truhlar
Keyword(s):  
Perturbation Theory ◽  
Transition States ◽  
Structural Features ◽  
Reference State ◽  
Abstraction Reaction

scholarly journals Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes

Inorganics ◽  
2018 ◽  
Vol 6 (3) ◽  
pp. 100 ◽  
Author(s):  
Janusz Cukras ◽  
Grzegorz Skóra ◽  
Joanna Jankowska ◽  
Jan Lundell
Keyword(s):  
Perturbation Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Transition States ◽  
Blue Shift ◽  
Proton Donor ◽  
Interaction Energies ◽  
Computational Structures

Ab initio calculations of the structures, vibrational spectra and supermolecular and symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH complexes with H2O and H2S molecules are presented. Two minima already reported in the literature were reproduced and ten new ones were found together with some transition states. All complexes show blue shift in Xe–H stretching mode upon complexation. The computed spectra suggest that it should be possible to detect and distinguish the complexes experimentally. The structures where H2O or H2S is the proton-donor were found to be the most stable for all complex compositions. The SAPT analysis shows significant differences between the complexes with H2O and H2S indicating much larger dispersion and exchange contributions in the complexes with H2S.

Sign in / Sign up

Export Citation Format

Share Document