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Fully Numerical Solution of Hartree-Fock and Similar Equations for Diatomic Molecules

Pyykkö, Pekka

The Hartree-Fock equations

(1)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\rm F \psi_{a}=(T+V_n+V_c+V_x)\psi_{a}=\varepsilon _{a}\psi_{a}+\sum_{a\neq b}\varepsilon_{ab}\psi_{a}$$\end{document}

(T = -∇²/2m, n = nuclear, c = electronic Coulomb, x = exchange) for molecules are commonly solved in quantum chemistry by the “linear combination of atomic orbitals (LCAO)” approach, using either Slater or Gaussian A0: s (exp (-ζr) or exp (−αr²), respectively). This procedure always contains a basis-set truncation error.

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Fully Numerical Solution of Hartree-Fock and Similar Equations for Diatomic Molecules

Pyykkö, Pekka

The Hartree-Fock equations

(1)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\rm F \psi_{a}=(T+V_n+V_c+V_x)\psi_{a}=\varepsilon _{a}\psi_{a}+\sum_{a\neq b}\varepsilon_{ab}\psi_{a}$$\end{document}

(T = -∇²/2m, n = nuclear, c = electronic Coulomb, x = exchange) for molecules are commonly solved in quantum chemistry by the “linear combination of atomic orbitals (LCAO)” approach, using either Slater or Gaussian A0: s (exp (-ζr) or exp (−αr²), respectively). This procedure always contains a basis-set truncation error.

Fully Numerical Solution of Hartree-Fock and Similar Equations for Diatomic Molecules

Pyykkö, Pekka

The Hartree-Fock equations

(1)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\rm F \psi_{a}=(T+V_n+V_c+V_x)\psi_{a}=\varepsilon _{a}\psi_{a}+\sum_{a\neq b}\varepsilon_{ab}\psi_{a}$$\end{document}

(T = -∇²/2m, n = nuclear, c = electronic Coulomb, x = exchange) for molecules are commonly solved in quantum chemistry by the “linear combination of atomic orbitals (LCAO)” approach, using either Slater or Gaussian A0: s (exp (-ζr) or exp (−αr²), respectively). This procedure always contains a basis-set truncation error.

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Title:

Fully Numerical Solution of Hartree-Fock and Similar Equations for Diatomic Molecules

Contributors:

Kallio, A. J. (editor) / Pajanne, E. (editor) / Bishop, R. F. (editor) / Pyykkö, Pekka (author)

Published in:

Recent Progress in Many-Body Theories ; Chapter: 36 ; 1 ; 349-355

Publication date:

1988-01-01

Size:

7 pages

ISBN:

978-1-4613-0973-4 , 978-1-4612-8272-3

DOI:

https://doi.org/10.1007/978-1-4613-0973-4_36

Type of media:

Article/Chapter (Book)

Type of material:

Electronic Resource

Language:

English

Keywords:

Electric Field Gradient , Diatomic Molecule , Schrodinger Equation , Nuclear Quadrupole Moment , Nuclear Quadrupole Coupling Constant Physics , Condensed Matter Physics , Characterization and Evaluation of Materials , Physics and Astronomy

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