scholarly journals Benchmark ab initio characterization of the abstraction and substitution pathways of the OH + CH4/C2H6 reactions

2020 ◽  
Vol 22 (26) ◽  
pp. 14560-14569 ◽  
Author(s):  
Balázs Gruber ◽  
Gábor Czakó
Keyword(s):  
Ab Initio ◽  
Stationary Point ◽  
Hydrogen Abstraction ◽  
Methyl Substitution ◽  
Hydrogen Substitution

We report benchmark ab initio stationary-point properties for the hydrogen-abstraction, hydrogen-substitution, and methyl-substitution pathways of the OH + CH4/C2H6 reactions.

scholarly journals Benchmark ab initio stationary-point characterization of the complex potential energy surface of the multi-channel Cl + CH3NH2 reaction

2021 ◽  
Author(s):  
Tímea Szűcs ◽  
Gabor Czako
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Stationary Point ◽  
Complex Potential ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Methyl Substitution ◽  
Hydrogen Substitution ◽  
First Time

We characterize the exothermic low/submerged-barrier hydrogen-abstraction (HCl + CH2NH2/CH3NH) as well as, for the first time, the endothermic high-barrier amino-substitution (CH3Cl + NH2), methyl-substitution (NH2Cl + CH3), and hydrogen-substitution (CH2ClNH2/CH3NHCl...

scholarly journals Topological Approach to Mathematical Programs with Switching Constraints

2021 ◽  
Author(s):  
Vladimir Shikhman
Keyword(s):  
Stationary Point ◽  
Mountain Pass Theorem ◽  
Strong Stability ◽  
Complete Characterization ◽  
Stationary Points ◽  
Mathematical Programs ◽  
Linear Independence Constraint Qualification ◽  
Point Set ◽  
Stationary Level

AbstractWe study mathematical programs with switching constraints (for short, MPSC) from the topological perspective. Two basic theorems from Morse theory are proved. Outside the W-stationary point set, continuous deformation of lower level sets can be performed. However, when passing a W-stationary level, the topology of the lower level set changes via the attachment of a w-dimensional cell. The dimension w equals the W-index of the nondegenerate W-stationary point. The W-index depends on both the number of negative eigenvalues of the restricted Lagrangian’s Hessian and the number of bi-active switching constraints. As a consequence, we show the mountain pass theorem for MPSC. Additionally, we address the question if the assumption on the nondegeneracy of W-stationary points is too restrictive in the context of MPSC. It turns out that all W-stationary points are generically nondegenerate. Besides, we examine the gap between nondegeneracy and strong stability of W-stationary points. A complete characterization of strong stability for W-stationary points by means of first and second order information of the MPSC defining functions under linear independence constraint qualification is provided. In particular, no bi-active Lagrange multipliers of a strongly stable W-stationary point can vanish.

Constructing accurate interaction potentials to describe the microsolvation of protonated methane by helium atoms

2017 ◽  
Vol 19 (12) ◽  
pp. 8307-8321 ◽  
Author(s):  
Dennis Kuchenbecker ◽  
Felix Uhl ◽  
Harald Forbert ◽  
Georg Jansen ◽  
Dominik Marx
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Interaction Potential ◽  
Stationary Point ◽  
Path Integral Monte Carlo ◽  
Interaction Potentials ◽  
Helium Atoms

An ab initio-derived interaction potential is derived and used in path integral Monte Carlo simulations to investigate stationary-point structures of CH5+ microsolvated by up to four helium atoms.

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

Ab initio characterization of the low‐lying vibrations of HCO (DCO) in the B̃ 2A′ state

1995 ◽  
Vol 103 (18) ◽  
pp. 7664-7672 ◽  
Author(s):  
Jianxin Qi ◽  
Joel M. Bowman ◽  
M. Riad Manaa
Keyword(s):  
Ab Initio

Relation between Magnetic, Spectroscopic and Structural Properties of Binuclear Copper(II) Complexes of Pentadentate Schiff-base Ligand, Semi-empirical and ab-initio Calculations

2003 ◽  
Vol 58 (5-6) ◽  
pp. 363-372 ◽  
Author(s):  
Y. Elerman ◽  
H. Kara ◽  
A. Elmali
Keyword(s):  
Ab Initio ◽  
Coupling Constants ◽  
Antiferromagnetic Coupling ◽  
X Ray Diffraction ◽  
Hartree Fock ◽  
Ligand Orbital ◽  
Rhf Calculations ◽  
The Difference ◽  
Semi Empirical

The synthesis and characterization of [Cu2(L1)(3,5 prz)] (L1=1,3-Bis(2-hydroxy-3,5-chlorosalicylideneamino) propan-2-ol) 1 and of [Cu2(L2)(3,5 prz)] (L2=1,3-Bis(2-hydroxy-bromosalicylideneamino) propan-2-ol) 2 are reported. The compounds were studied by elemental analysis, infrared and electronic spectra. The structure of the Cu2(L1)(3,5 prz)] complex was determined by x-ray diffraction. The magnetochemical characteristics of these compounds were determined by temperaturedependent magnetic susceptibility measurements, revealing their antiferromagnetic coupling. The superexchange coupling constants are 210 cm−1 for 1 and 440 cm−1 for 2. The difference in the magnitude of the coupling constants was explained by the metal-ligand orbital overlaps and confirmed by ab-initio restricted Hartree-Fock (RHF) calculations. In order to determine the nature of the frontier orbitals, Extended Hückel Molecular Orbital (EHMO) calculations are also reported.

Thermal, Spectroscopic, and Ab Initio Structural Characterization of Carprofen Polymorphs

2011 ◽  
Vol 100 (6) ◽  
pp. 2321-2332 ◽  
Author(s):  
Giovanna Bruni ◽  
Fabia Gozzo ◽  
Doretta Capsoni ◽  
Marcella Bini ◽  
Piero Macchi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Structural Characterization

scholarly journals Spectroscopic characterization of the complex of vinyl radical and carbon dioxide: Matrix isolation and ab initio study

2017 ◽  
Vol 147 (18) ◽  
pp. 184301 ◽  
Author(s):  
Sergey V. Ryazantsev ◽  
Daniil A. Tyurin ◽  
Vladimir I. Feldman ◽  
Leonid Khriachtchev
Keyword(s):  
Carbon Dioxide ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Spectroscopic Characterization ◽  
Ab Initio Study ◽  
Vinyl Radical

Structural Characterization of Organocuprate reagents. EXAFS Spectroscopy and ab Initio Calculations

1995 ◽  
Vol 117 (50) ◽  
pp. 12489-12497 ◽  
Author(s):  
Timothy L. Stemmler ◽  
Terence M. Barnhart ◽  
James E. Penner-Hahn ◽  
Charles E. Tucker ◽  
Paul Knochel ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Characterization ◽  
Exafs Spectroscopy ◽  
Organocuprate Reagents
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