scholarly journals Publisher’s Note: “A new mechanism for the enhancement of activated bimolecular reactions by rotational excitation” [J. Chem. Phys. 112, 8813 (2000)]

2002 ◽  
Vol 117 (11) ◽  
pp. 5499-5499
Author(s):  
Adolf Miklavc ◽  
Marko Perdih ◽  
Ian W. M. Smith
Keyword(s):  
Chem Phys ◽  
Rotational Excitation ◽  
Bimolecular Reactions

A new mechanism for the enhancement of activated bimolecular reactions by rotational excitation

2000 ◽  
Vol 112 (20) ◽  
pp. 8813-8818 ◽  
Author(s):  
Adolf Miklavc ◽  
Marko Perdih ◽  
Ian W. M. Smith
Keyword(s):  
Rotational Excitation ◽  
Bimolecular Reactions

Erratum: Close coupling calculations on rotational excitation and inversion of NH3 by collisions with Ar [J. Chem. Phys. 97, 6460 (1992)]

1994 ◽  
Vol 100 (7) ◽  
pp. 5393-5395 ◽  
Author(s):  
G. C. M. van der Sanden ◽  
P. E. S. Wormer ◽  
A. van der Avoird ◽  
J. Schleipen ◽  
J. J. ter Meulen
Keyword(s):  
Chem Phys ◽  
Rotational Excitation ◽  
Close Coupling ◽  
And Inversion

Effect of vibrational and rotational excitation on the stereodynamics of the C(1D) + H2 (v, j) → CH + H reaction

2011 ◽  
Vol 89 (10) ◽  
pp. 1283-1288
Author(s):  
Li-hua Kang ◽  
Shan-zheng Zhang ◽  
Mingyuan Zhu ◽  
Bin Dai
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Chem Phys ◽  
Classical Trajectory ◽  
Rotational Excitation ◽  
Title Reaction ◽  
Product Vector

The stereodynamics of the title reaction on the ab initio1A′ potential energy surface (PES) (B. Bussery-Honvault, P. Honvault, and J.-M. Launay. 2001. J. Chem. Phys. 115: 10701) at a collision energy of 16 kJ/mol have been studied using quasi-classical trajectory (QCT) method. Vector properties including angular momentum alignment parameters and four polarization-dependent differential cross sections (PDDCS) of the product CH are presented. Furthermore, the influence of reagent vibrational and rotational excitations on the product vector properties have also been studied in the present work. The calculated results indicate that the angle distributions of the CH product are mainly dominated by backward–forward scattering.

Size-dependent Trends in the Scattering of Small Potassium Clusters by Water Molecules

1994 ◽  
Vol 49 (11) ◽  
pp. 1067-1073 ◽  
Author(s):  
A. Goldbach ◽  
F. Hensel ◽  
K. Rademann
Keyword(s):  
Cross Sections ◽  
Molecular Beam ◽  
Size Range ◽  
Chem Phys ◽  
Water Molecules ◽  
Rotational Excitation ◽  
Size Dependent ◽  
Sodium Clusters ◽  
Beam Experiment ◽  
First Time

Abstract Scattering o f small potassium clusters by water molecules has been studied in a molecular beam experiment for the first time. In the size range up to eight atom s, trends for cross sections have been obtained by investigating low energy collisions. Significant differences in relative cross sections can be assigned to inelastic collisions. As in case o f scattering o f sodium clusters by argon (Goerke, A. et al., J. Chem. Phys. 98, 9653 (1993)), rotational excitation of the clusters seems to be the dominating interaction.

Computational Investigation of the Asymmetry in Photosynthetic Reaction Center Models from First Principles

2020 ◽  
Author(s):  
Denis Artiukhin ◽  
Patrick Eschenbach ◽  
Johannes Neugebauer
Keyword(s):  
Spin Density ◽  
Reaction Center ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Chem Phys ◽  
Molecular Structures ◽  
Error Characteristic ◽  
Molecular Systems ◽  
Density Distributions ◽  
The Asymmetry

We present a computational analysis of the asymmetry in reaction center models of photosystem I, photosystem II, and bacteria from <i>Synechococcus elongatus</i>, <i>Thermococcus vulcanus</i>, and <i>Rhodobacter sphaeroides</i>, respectively. The recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] allowed us to effectively avoid the spin-density overdelocalization error characteristic for standard Kohn–Sham Density Functional Theory and to reliably calculate spin-density distributions and electronic couplings for a number of molecular systems ranging from dimeric models in vacuum to large protein including up to about 2000 atoms. The calculated spin densities showed a good agreement with available experimental results and were used to validate reaction center models reported in the literature. We demonstrated that the applied theoretical approach is very sensitive to changes in molecular structures and relative orientation of molecules. This makes FDE-diab a valuable tool for electronic structure calculations of large photosynthetic models effectively complementing the existing experimental techniques.

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

2018 ◽  
Author(s):  
Tim Gould
Keyword(s):  
Density Functional ◽  
Chem Phys ◽  
Comprehensive Analysis ◽  
Genetic Approach ◽  
Representative Subset ◽  
Phys Chem Chem Phys

The GMTKN55 benchmarking protocol introduced by [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55's 1500 benchmarking values require energies for around 2500 systems to be calculated, making it a costly exercise. This manuscript introduces three subsets of GMTKN55, consisting of 30, 100 and 150 systems, as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach, and consequently can reproduce key results of the full GMTKN55 database, including ranking of approximations.

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