Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation
Abstract
We elaborate on the theory for the variational solution of the Schroedinger equation of small atomic and molecular systems without relying on the BornOppenheimer paradigm. The allparticle Schroedinger equation is solved in a numerical procedure using the variational principle, Cartesian coordinates, parameterized explicitly correlated Gaussian functions with polynomial prefactors, and the global vector representation. As a result, nonrelativistic energy levels and wave functions of fewparticle systems can be obtained for various angular momentum, parity, and spin quantum numbers. A stochastic variational optimization of the basis function parameters facilitates the calculation of accurate energies and wave functions for the ground and some excited rotational(vibrational)electronic states of H{sub 2}{sup +} and H{sub 2}, three bound states of the positronium molecule, Ps{sub 2}, and the ground and two excited states of the {sup 7}Li atom.
 Authors:

 Laboratory of Physical Chemistry, ETH Zuerich, WolfgangPauliStr. 10, CH8093 Zuerich (Switzerland)
 Publication Date:
 OSTI Identifier:
 22098915
 Resource Type:
 Journal Article
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 137; Journal Issue: 2; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 00219606
 Country of Publication:
 United States
 Language:
 English
 Subject:
 74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BORNOPPENHEIMER APPROXIMATION; BOUND STATE; CARTESIAN COORDINATES; GAUSS FUNCTION; GROUND STATES; HYDROGEN; HYDROGEN IONS 2 PLUS; LITHIUM 7; MOLECULAR STRUCTURE; NUMERICAL ANALYSIS; POLYNOMIALS; POSITRONIUM; QUANTUM MECHANICS; QUANTUM NUMBERS; ROTATIONAL STATES; SCHROEDINGER EQUATION; SPIN; VIBRATIONAL STATES; WAVE FUNCTIONS
Citation Formats
Matyus, Edit, and Reiher, Markus. Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation. United States: N. p., 2012.
Web. doi:10.1063/1.4731696.
Matyus, Edit, & Reiher, Markus. Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation. United States. doi:10.1063/1.4731696.
Matyus, Edit, and Reiher, Markus. Sat .
"Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation". United States. doi:10.1063/1.4731696.
@article{osti_22098915,
title = {Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation},
author = {Matyus, Edit and Reiher, Markus},
abstractNote = {We elaborate on the theory for the variational solution of the Schroedinger equation of small atomic and molecular systems without relying on the BornOppenheimer paradigm. The allparticle Schroedinger equation is solved in a numerical procedure using the variational principle, Cartesian coordinates, parameterized explicitly correlated Gaussian functions with polynomial prefactors, and the global vector representation. As a result, nonrelativistic energy levels and wave functions of fewparticle systems can be obtained for various angular momentum, parity, and spin quantum numbers. A stochastic variational optimization of the basis function parameters facilitates the calculation of accurate energies and wave functions for the ground and some excited rotational(vibrational)electronic states of H{sub 2}{sup +} and H{sub 2}, three bound states of the positronium molecule, Ps{sub 2}, and the ground and two excited states of the {sup 7}Li atom.},
doi = {10.1063/1.4731696},
journal = {Journal of Chemical Physics},
issn = {00219606},
number = 2,
volume = 137,
place = {United States},
year = {2012},
month = {7}
}