The INDO and CNDO/2 SCF LCAO MO Calculation of Intermodular Forces and Their Pairwise Additivity

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概要

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• The assumption of pairwise additivity of the intermolecular forces was examined within a CNDO/2-Clementi approximation. It was found that the deviation from the pairwise additivity, defined as the difference between the three-body interaction and the sum of the two-body interaction energies in the system of three neighboring molecules in a crystal, was small enough to be neglected as compared with the lattice energy. The CNDO/2 -Glementi method, in which the overlap integrals are calculated by using the Clementi AO's, was found to be more useful than the usual CNDO/2 method, in which the overlap integrals are calculated by means of Slater AO's. The discrepancy in the calculated interaction energies from the experimental ones in the form of the heat of sublimation was found to be quite large for CO. This discrepancy becomes small, though, if the centers of the molecules are displaced away from the origin and along the nonintersecting threefold axes of the unit cell; the crystal structure belongs not to the Pa3 space group, but to the P2<SUB>1</SUB>3 space group. From a comparison of the CNDO/2-Clementi results and the results of the exp-6 potential superimposed on the quadrupole-quadrupole interaction potential, it was found that the former is superior to the latter in anticipating the conformation of the (CO<SUB>2</SUB>)<SUB>2</SUB> dimer.

• 公益社団法人 日本化学会の論文

著者

• Isobe Taro

  The Chemical Research Institute of Non-Aqueous Solutions, Tohoku University

• Isobe Taro

  The Chemical Research Institute of Non-Aqueous Solution, Tohoku University

• Hashimoto Masao

  The Chemical Research Institute of Non-Aqueous Solution, Tohoku University

関連論文

• ESR Studies of the Conformation and Restricted Rotation of 4-Phenyl-1,3-dioxane Anion
• ESR Studies of the Conformational Interconversion of the 9,10-Dihydrophenanthrene Radical Anion and Its Related Compounds
• The INDO and CNDO/2 SCF LCAO MO Calculation of Intermodular Forces and Their Pairwise Additivity
• On the Factors Determining the Molecular Arrangement in Crystalline Ethylene
• On the Role of the Quadrupole-quadrupole Interaction in the Molecular Arrangements in Crystalline Benzene
• The many-body effects in (N2)n systems.

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