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Title: Free iterative-complement-interaction calculations of the hydrogen molecule

Abstract

The free iterative-complement-interaction (ICI) method based on the scaled Schroedinger equation proposed previously has been applied to the calculations of very accurate wave functions of the hydrogen molecule in an analytical expansion form. All the variables were determined with the variational principle by calculating the necessary integrals analytically. The initial wave function and the scaling function were changes to see the effects on the convergence speed of the ICI calculations. The free ICI wave functions that were generated automatically were different from the existing wave functions, and this difference was shown to be physically important. The best wave function reported in this paper seems to be the best worldwide in the literature from the variational point of view. The quality of the wave function was examined by calculating the nuclear and electron cusps.

Authors:
;  [1];  [1];  [2]
  1. Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Katsura, Nishikyo-ku, Kyoto 615-8510 (Japan)
  2. (Japan)
Publication Date:
OSTI Identifier:
20786294
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 72; Journal Issue: 6; Other Information: DOI: 10.1103/PhysRevA.72.062502; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; CONVERGENCE; ELECTRONS; HYDROGEN; ITERATIVE METHODS; MOLECULES; SCHROEDINGER EQUATION; VARIATIONAL METHODS; VELOCITY; WAVE FUNCTIONS

Citation Formats

Kurokawa, Yusaku, Nakashima, Hiroyuki, Nakatsuji, Hiroshi, and Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano-Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103. Free iterative-complement-interaction calculations of the hydrogen molecule. United States: N. p., 2005. Web. doi:10.1103/PHYSREVA.72.0.
Kurokawa, Yusaku, Nakashima, Hiroyuki, Nakatsuji, Hiroshi, & Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano-Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103. Free iterative-complement-interaction calculations of the hydrogen molecule. United States. doi:10.1103/PHYSREVA.72.0.
Kurokawa, Yusaku, Nakashima, Hiroyuki, Nakatsuji, Hiroshi, and Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano-Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103. Thu . "Free iterative-complement-interaction calculations of the hydrogen molecule". United States. doi:10.1103/PHYSREVA.72.0.
@article{osti_20786294,
title = {Free iterative-complement-interaction calculations of the hydrogen molecule},
author = {Kurokawa, Yusaku and Nakashima, Hiroyuki and Nakatsuji, Hiroshi and Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano-Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103},
abstractNote = {The free iterative-complement-interaction (ICI) method based on the scaled Schroedinger equation proposed previously has been applied to the calculations of very accurate wave functions of the hydrogen molecule in an analytical expansion form. All the variables were determined with the variational principle by calculating the necessary integrals analytically. The initial wave function and the scaling function were changes to see the effects on the convergence speed of the ICI calculations. The free ICI wave functions that were generated automatically were different from the existing wave functions, and this difference was shown to be physically important. The best wave function reported in this paper seems to be the best worldwide in the literature from the variational point of view. The quality of the wave function was examined by calculating the nuclear and electron cusps.},
doi = {10.1103/PHYSREVA.72.0},
journal = {Physical Review. A},
number = 6,
volume = 72,
place = {United States},
year = {Thu Dec 15 00:00:00 EST 2005},
month = {Thu Dec 15 00:00:00 EST 2005}
}