Journal ArticleDOI
The Scattering of Slow Electrons by Hydrogen Molecules
TLDR
In this article, the differential and integrated cross sections are calculated for the elastic scattering of a slow electron by the hydrogen molecule, and the short-range electrostatic interaction is expanded in terms of the spherical harmonics and only the first two terms are taken into account.Abstract:
The differential and integrated cross sections are calculated for the elastic scattering of a slow electron by the hydrogen molecule. The short-range electrostatic interaction is expanded in terms of the spherical harmonics and only the first two terms are taken into account. The long-range polarization and quadrupole interactions are also included. Most of the calculations contained in this paper are carried out, however, for the spherical potential alone. To a certain approximation, the non-spherical potential has been found to be negligible. The exchange effect is taken into consideration through an approximate attractive potential function, similar to Slater's potential in the theory of atomic structure. Results of calculations agree fairly well with experimental data.read more
Citations
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Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states.
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The new density functional called M06-HF has full Hartree-Fock exchange, and therefore it eliminates self-exchange interactions at long range, which leads to good performance in TDDFT calculations of both Rydberg and charge-transfer states.
Journal ArticleDOI
The theory of electron-molecule collisions
TL;DR: The current state of the theory and its application to low-energy electron-molecule collisions is reviewed in this paper, where the emphasis is on elastic scattering and vibrational and rotational excitation of small diatomic and polyatomic molecules.
Journal ArticleDOI
Approximations for the exchange potential in electron scattering
Merle E. Riley,Donald G. Truhlar +1 more
TL;DR: In this paper, four new exchange potentials (the semiclassical exchange approximation, the asymptotically adjusted free-electron-gas approximation, second-order freeelectron gas approximation, and high-energy exchange approximation) are derived.
Journal ArticleDOI
Electron-induced damage of DNA and its components: Experiments and theoretical models
TL;DR: In this article, the major findings which have been consolidated from a broad variety of existing experiments and, at the same time, the main computational approaches which describe the extent of molecular damage following the initial electron attachment process are presented.
Journal ArticleDOI
The theory of electron scattering from polyatomic molecules
Franco A. Gianturco,A. Jain +1 more
References
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Journal ArticleDOI
A Simplification of the Hartree-Fock Method
TL;DR: In this article, the Hartree-Fock equations can be regarded as ordinary Schrodinger equations for the motion of electrons, each electron moving in a slightly different potential field, which is computed by electrostatics from all the charges of the system, positive and negative, corrected by the removal of an exchange charge, equal in magnitude to one electron, surrounding the electron whose motion is being investigated.
Journal ArticleDOI
Accurate Electronic Wave Functions for the H 2 Molecule
W. Kolos,Clemens C. J. Roothaan +1 more
Journal ArticleDOI
The Problem of the Normal Hydrogen Molecule in the New Quantum Mechanics
TL;DR: The solution of Schroedinger's equation for the normal hydrogen molecule is approximated by the function $C[{e}^{\ensuremath{-}\frac{z({r}_{1}+{p}_{2})}{a}}+{e^{\ensem{-]-{m{e})+{m}−m{n}−n}]$ where m is the distance of one of the electrons to the two nuclei, and r is the distances of one electron to the other electron.
Journal ArticleDOI
Elastic and Inelastic Collision Cross Sections in Hydrogen and Deuterium from Transport Coefficients
A. G. Engelhardt,A. V. Phelps +1 more
TL;DR: In this paper, the authors derived elastic and inelastic collision cross sections for electrons in a dc electric field and showed good agreement between experiment and theory by multiplying the theoretical rotational cross sections of Gerjuoy and Stein by approximately 1.5, provided the polarization factor of Dalgarno and Moffett is used.
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