Erratum: Diatomic–diatomic molecular collision integrals for pressure broadening and Dicke narrowing: A generalization of Hess’s theory [J. Chem. Phys. 85, 713 (1986)]

1987 ◽  
Vol 86 (12) ◽  
pp. 7251-7251 ◽  
Author(s):  
L. Monchick ◽  
L. W. Hunter
Keyword(s):  
Chem Phys ◽  
Pressure Broadening ◽  
Collision Integrals ◽  
Molecular Collision

scholarly journals Analytical angular solutions for the atom–diatom interaction potential in a basis set of products of two spherical harmonics: two approaches

2021 ◽  
Author(s):  
Mariusz Pawlak ◽  
Marcin Stachowiak
Keyword(s):  
Spherical Harmonics ◽  
Interaction Potential ◽  
Chem Phys ◽  
Basis Set ◽  
Matrix Elements ◽  
Trigonometric Functions ◽  
Variational Theory ◽  
Molecular Collision ◽  
The Matrix ◽  
Analytical Expressions

AbstractWe present general analytical expressions for the matrix elements of the atom–diatom interaction potential, expanded in terms of Legendre polynomials, in a basis set of products of two spherical harmonics, especially significant to the recently developed adiabatic variational theory for cold molecular collision experiments [J. Chem. Phys. 143, 074114 (2015); J. Phys. Chem. A 121, 2194 (2017)]. We used two approaches in our studies. The first involves the evaluation of the integral containing trigonometric functions with arbitrary powers. The second approach is based on the theorem of addition of spherical harmonics.

Rate coefficients for rotationally inelastic collisions of CO with H2

2001 ◽  
Vol 79 (2-3) ◽  
pp. 589-595 ◽  
Author(s):  
M Mengel ◽  
F C De Lucia ◽  
E Herbst
Keyword(s):  
Potential Energy ◽  
Energy Surface ◽  
Potential Surface ◽  
Chem Phys ◽  
Inelastic Collisions ◽  
Rate Coefficients ◽  
Quantum Scattering ◽  
Collision System ◽  
Pressure Broadening ◽  
Experimental Pressure

We have performed quantum-scattering calculations to determine inelastic rate coefficients of the astrophysically important collision system CO–H2. We have used a modified version of the most recent potential-energy surface by Jankowski and Szalewicz (J. Chem. Phys. 108, 3554 (1998)), which has been proven to be superior to a previous potential surface by comparison with experimental pressure broadening data. In contrast to previous studies we find that inelastic rates with Δ J = 2 for CO are smaller than those with Δ J = 1. PACS No.: 34.50Ez

scholarly journals SOME MOLECULAR COLLISION INTEGRALS FOR POINT ATTRACTION AND REPULSION POTENTIALS

1956 ◽  
Vol 42 (8) ◽  
pp. 546-559 ◽  
Author(s):  
M. A. Eliason ◽  
D. E. Stogryn ◽  
J. O. Hirschfelder
Keyword(s):  
Collision Integrals ◽  
Molecular Collision

SOME MOLECULAR COLLISION INTEGRALS FOR POINT ATTRACTION AND REPULSION POTENTIALS

1956 ◽  
Author(s):  
M. A. ELIASON ◽  
D. E. STOGRYN ◽  
J. O. HIRSCHFELDER
Keyword(s):  
Collision Integrals ◽  
Molecular Collision

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.

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