Some Approximate Atomic and Molecular Energy Formulas

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Title:Some Approximate Atomic and Molecular Energy Formulas
Creators:
Politzer, Peter
Jalbout, Abraham F.
Jin, Ping
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 1, pp. 61-74
Uncontrolled Keywords:<i>Ab initio</i> calculations, Atomic and molecular energies, Electrostatic potentials, HF and DFT calculations

Abstract

We have tested several approximate formulas that relate atomic and molecular energies to the electrostatic potentials at the nuclei, <i>V</i><sub>0</sub> and <i>V</i><sub>0,A</sub>, respectively. They are based upon the assumption that the chemical potentials can be neglected relative to <i>V</i><sub>0</sub> and <i>V</i><sub>0,A</sub>. Exact, Hartree-Fock and density-functional values were used for the latter. The results are overall encouraging; the errors in the energies generally decrease markedly as the nuclear charges <i>Z</i> increase and the assumptions become more valid. Improvement is needed, however, in fitting the <i>V</i><sub>0</sub> and <i>V</i><sub>0,A</sub> to <i>Z</i>. <p>

Title:Some Approximate Atomic and Molecular Energy Formulas
Creators:
Politzer, Peter
Jalbout, Abraham F.
Jin, Ping
Uncontrolled Keywords:<i>Ab initio</i> calculations, Atomic and molecular energies, Electrostatic potentials, HF and DFT calculations
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:68
Number:1
Page Range:pp. 61-74
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20030061UNSPECIFIED
ID Code:2046
Item Type:Article
Deposited On:06 Feb 2009 17:15
Last Modified:06 Feb 2009 16:15

Citation

Politzer, Peter; Jalbout, Abraham F.; Jin, Ping (2003) Some Approximate Atomic and Molecular Energy Formulas. Collection of Czechoslovak Chemical Communications, 68 (1). pp. 61-74. ISSN 0010-0765

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