Potential Energy Surfaces in Transition States for Associative Reactions of Metal Carbonyl Clusters:  Reactions of Rh4(CO)12with P-Donor Nucleophiles

2003 ◽  
Vol 22 (17) ◽  
pp. 3448-3454 ◽  
Author(s):  
Kevin A. Bunten ◽  
David H. Farrar ◽  
Anthony J. Poë
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Metal Carbonyl ◽  
Transition States ◽  
Carbonyl Clusters ◽  
Metal Carbonyl Clusters ◽  
Energy Surfaces

Molecular reorientation in crystals of neutral metal carbonyl clusters: A potential energy approach

Polyhedron ◽  
1989 ◽  
Vol 8 (18) ◽  
pp. 2237-2243 ◽  
Author(s):  
Dario Braga ◽  
Fabrizia Grepioni
Keyword(s):  
Potential Energy ◽  
Metal Carbonyl ◽  
Energy Approach ◽  
Molecular Reorientation ◽  
Carbonyl Clusters ◽  
Metal Carbonyl Clusters ◽  
Neutral Metal

scholarly journals Locating transition states on potential energy surfaces by the gentlest ascent dynamics

2013 ◽  
Vol 583 ◽  
pp. 203-208 ◽  
Author(s):  
Josep Maria Bofill ◽  
Wolfgang Quapp ◽  
Marc Caballero
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Energy Surfaces

Use of QALE to generate potential energy surfaces in transition states: associative reactions of Ru3(CO)12with P-donor nucleophiles

2003 ◽  
pp. 3184-3191 ◽  
Author(s):  
Claudia Babij ◽  
Hanwen Chen ◽  
Lezhan Chen ◽  
Anthony J. Poë
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Energy Surfaces

Methods for finding transition states on reduced potential energy surfaces

2010 ◽  
Vol 132 (23) ◽  
pp. 234110 ◽  
Author(s):  
Steven K. Burger ◽  
Paul W. Ayers
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Energy Surfaces

Finding transition states using reduced potential-energy surfaces

2001 ◽  
Vol 105 (6) ◽  
pp. 463-472 ◽  
Author(s):  
Josep Maria Bofill ◽  
Josep Maria Anglada
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Energy Surfaces

REACTION MECHANISM OF THE CCN RADICAL WITH NITROGEN DIOXIDE

2007 ◽  
Vol 06 (04) ◽  
pp. 661-674 ◽  
Author(s):  
LIN JIN ◽  
YI-HONG DING ◽  
JIAN WANG
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Nitrogen Dioxide ◽  
Reaction Mechanisms ◽  
Low Temperatures ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Energy Surfaces

The complex singlet and triplet potential energy surfaces (PESs) of the [ C 2 N 2 O 2] system are performed at the B3LYP and Gaussian-3//B3LYP levels in order to investigate the possibility of the carbyne radical CCN in removal of nitrogen dioxide. Thirty minimum isomers and 36 transition states are located. Starting from the very energy-rich reactant R CCN + NO 2, the terminal C -attack adduct NCCN ( O ) O (singlet at -48.6 and triplet at -48.1 kcal/mol) is first formed on both singlet and triplet PESs. Subsequently, the singlet NCCN ( O ) O takes an O -transfer to form the intermediate singlet cis- NCC ( O ) NO (-120.1), which can lead to the fragments NCCO + NO (-94.4) without barrier. The simpler evolution of the triplet NCCN ( O ) O is the direct N – O rupture to form the final fragmentation NCCNO + 3 O (-31.0). However, the lower lying products 3 NCNO + CO (-103.3) and NCNCO + 3 O (-86.5) are kinetically much less competitive. All the involved transition states for the generation of NCCO + NO and NCCNO + 3 O lie much lower than the reactants, and it indicates that this reaction can proceed effectively even at low temperatures. We expect that the reaction CCN + NO 2 can play a role in both combustion and interstellar processes. Comparison is made between the CCN + NO 2 and CH + NO 2 reaction mechanisms.

A simple prediction of approximate transition states on potential energy surfaces

1994 ◽  
Vol 101 (3) ◽  
pp. 2168-2174 ◽  
Author(s):  
Klaus Ruedenberg ◽  
Jun‐Qiang Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Energy Surfaces

Locating transition states by quadratic image gradient descent on potential energy surfaces

1994 ◽  
Vol 101 (3) ◽  
pp. 2157-2167 ◽  
Author(s):  
Jun‐Qiang Sun ◽  
Klaus Ruedenberg
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Gradient Descent ◽  
Transition States ◽  
Image Gradient ◽  
Energy Surfaces

Features of the thioformaldehyde potential energy surfaces

1985 ◽  
Vol 63 (7) ◽  
pp. 1910-1917 ◽  
Author(s):  
John D. Goddard
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
Configuration Interaction ◽  
Potential Energy Surfaces ◽  
Transition States ◽  
Basis Sets ◽  
Dissociation Limit ◽  
Molecular Dissociation ◽  
Energy Surfaces ◽  
Higher Excited States

The structures of seven minima and five transition states of the S0 and T1 potential energy surfaces of thioformaldehyde have been located at the 3-21G* SCF level. Further calculations have been carried out to determine harmonic vibrational frequencies and to examine the effects of larger basis sets and of configuration interaction on energy differences. The molecular dissociation limit of H2 and CS is thermodynamically accessible at the energy of the lowest n,π* excited states and the singlet thiohydroxymethylenes lie only slightly too high. However, there are large barriers of ~85 to 90 kcal mol−1 to the molecular dissociation or to the 1,2-hydrogen shifts from thioformaldehyde to the thiohydroxymethylenes. The dissociation to H and HCS requires ~85.4 kcal mol−1 on the ground singlet and faces a barrier of several kcal mol−1 relative to products on the triplet surface. Any unimolecular photochemistry of thioformaldehyde is likely to require excitation to higher excited states than the lowest n,π* states.

QUANTUM CHEMISTRY STUDY ON THE CLEAVAGE OF METHANOL CATALYZED BY HYDROXYL ZnO

2008 ◽  
Vol 07 (03) ◽  
pp. 357-365 ◽  
Author(s):  
LAI-CAI LI ◽  
YI-WEI WANG ◽  
XIN WANG ◽  
AN-MIN TIAN ◽  
NING-BEW WONG
Keyword(s):  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Previous Experiment ◽  
Function Theory ◽  
Transition States ◽  
Theoretical Models ◽  
Density Function Theory ◽  
Good Accordance ◽  
Energy Surfaces

The reaction mechanism of the decomposition of the methanol catalyzed by hydroxyl ZnO has been investigated by density function theory (DFT). The geometries of reactants, intermediates, transition states, and products on both doublet and quartet potential energy surfaces (PESs) have been fully optimized at the B3LYP/6-31G* level. The calculated results show that the reaction is slightly endothermic by 5.3 kJ/mol, which is in good accordance with the previous experiment. The energies and structures of the crossing points (CPs) between two PESs have been determined. The CP appears after the formation of transition states. The two theoretical models chosen to study the reaction mechanism were compared and discussed.

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