Comparative study of perturbative methods for computing electron transfer tunneling matrix elements with a nonorthogonal basis set

2006 ◽  
Vol 125 (24) ◽  
pp. 244103 ◽  
Author(s):  
Antonios Teklos ◽  
Spiros S. Skourtis
Keyword(s):  
Electron Transfer ◽  
Comparative Study ◽  
Basis Set ◽  
Matrix Elements ◽  
Perturbative Methods

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.

A Comparative Study of Thermal- and Radiation-Induced Single Electron Transfer in Reactions of 1,4-Diaza-1,3-butadienes with Dialkylzinc Compounds

1994 ◽  
Vol 13 (7) ◽  
pp. 2609-2615 ◽  
Author(s):  
Elmo Wissing ◽  
Evelien Rijnberg ◽  
Paul A. van der Schaaf ◽  
Klaas van Gorp ◽  
Jaap Boersma ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Comparative Study ◽  
Single Electron ◽  
Single Electron Transfer ◽  
Radiation Induced

Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

2000 ◽  
Vol 112 (13) ◽  
pp. 5624-5632 ◽  
Author(s):  
Andreas Nicklass ◽  
Kirk A. Peterson ◽  
Andreas Berning ◽  
Hans-Joachim Werner ◽  
Peter J. Knowles
Keyword(s):  
Configuration Interaction ◽  
Interaction Space ◽  
Basis Set ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Set Size ◽  
Halogen Atoms

scholarly journals Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA Approach

2020 ◽  
Author(s):  
Oinam Meitei ◽  
Shannon Houck ◽  
Nicholas Mayhall
Keyword(s):  
Mean Field ◽  
Coupling Constants ◽  
Basis Set ◽  
Reduced Density Matrix ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Dynamical Correlation ◽  
The Core ◽  
Reduced Density

We present a practical approach for computing the Breit-Pauli spin-orbit matrix elements of multiconfigurational systems with both spin and spatial degeneracies based on our recently developed RAS-nSF-IP/EA method (JCTC, 15,<br>2278, 2019). The spin-orbit matrix elements over all the multiplet components are computed using a single one-particle reduced density matrix as a result of the Wigner-Eckart theorem. A mean field spin-orbit approximation was used to account for the two-electron contributions. Basis set dependence as well as the effect of including additional excitations is presented. The effect of correlating the core and semi-core orbitals is also examined. Surprisingly accurate results are obtained for spin-orbit coupling constants, despite the fact that the efficient wavefunction approximations we explore neglect the bulk of dynamical correlation.<br>

Intramolecular Electron Transfer in Nonconjugated Polyenes

1981 ◽  
Vol 36 (8) ◽  
pp. 859-867 ◽  
Author(s):  
Michael C. Böhm
Keyword(s):  
Electron Transfer ◽  
Perturbation Theory ◽  
Unitary Transformation ◽  
Intramolecular Electron Transfer ◽  
Direct Transfer ◽  
Matrix Elements ◽  
Local Perturbations ◽  
Transfer Channel ◽  
Transfer Mechanisms ◽  
Transport Type

AbstractThe probability of hole-propagation of initially prepared vacancies in 1,5-hexadiene (1) and 1,6-heptadiene (2) as well as the transfer mechanisms in 1 and 2 are studied by means of timedependent perturbation theory. Times of equibrilation of about 10-15 sec are calculated. Local perturbations in the π moieties are efficiently transmitted via CH-σ states while CC-σ functions and the direct transfer channel are less important. The theoretical key step consist in an unitary transformation of the canonical molecular orbitals (CMO's) with the diagonal Fock operator into a set of one-electron states forming a transport-type Fockian, FHT, where only a few matrix elements (between the evoluting orbitals and a set of messenger states) differ from zero.

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