Abstract
The interaction energy of the ethylene dimer has been calculated for two orientations of the molecules in a modified CNDO method with consideration of the superposition error of the basis set. A comparison with the results of perturbationtheory calculations and nonempirical calculations has been made. The satisfactory agreement between these results and a significant improvement over the CNDO/2 method has been noted.
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P. E. S. Wormer and A. van der Avoird, “Ab initio valence-bond calculation of the van der Waals interactions between π systems: the ethylene dimer,” J. Chem. Phys.,62, No. 8, 3326–3339 (1975).
S. F. Boys and F. Bernardi, “The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors,” Mol. Phys.,19, No. 4, 553–566 (1970).
B. Kh. Khalbaev and I. A. Misurkin, “Resonance integral in methods with the neglect of differential overlap and in investigations of intermolecular interactions,” Teor. Éksp. Khim.,20, No. 3, 280–288 (1984).
J. Lipinski, H. Chojnacki, “Ghost orbitals semiempirical methods. Estimation of basis set superposition error,” Int. J. Quant. Chem.,19, No. 5, 891–900 (1981).
J. Lipinski, “On artificial structure of the water dimer in the CNDO/2,” Int. J. Quant. Chem.,21, No. 1, 131–133 (1983).
V. E., Klimenko, “Calculation of the interaction potential of a lithium ion with a water molecule,” Dokl. Akad. Nauk Ukr. SSR, Ser. A, No. 10, 923–926 (1975).
N. S. Ostlund and D. L. Merrifield, “Ghost orbitals and the basis set extension effects,” Chem. Phys. Lett.,39, No. 3, 612–614 (1976).
W. Kolos, “Possible improvements of the interaction energy calculated using minimal basis sets,” Theor. Chim. Acta,51, No. 3, 219–240 (1979).
P. Hobza and R. Zahradnik, “van der Waals molecules: quantum chemistry, physical properties, and reactivity,” Int. J. Quant. Chem.,23, No. 1, 325–338 (1983).
B. Pullman (editor), Intermolecular Interactions: from Diatomics to Biopolymers, Wiley, New York (1978).
A. Johansson, P. Kollman, and S. Rothenberg, “An application of the functional Boys-Bernardi counterpoise method to molecular potential surfaces,” Theor. Chim. Acta,29, No. 2, 167–172 (1973).
B. Kh. Khalbaev and I. A. Misurkin, “Dependence of the resonance integral on the distance in modified ZDO methods,” Teor. Éksp. Khim.,21, No. 5, 580–583 (1985).
D. B. Cook, “Molecular integrals in the approximate calculation of electronic structure,” Theor. Chim. Acta,46, No. 3, 291–305 (1977).
J. A. Pople and D. L. Beveridge, Approximate Molecular Orbital Theory, McGraw-Hill, New York (1970).
B. Kh. Khalbaev and I. A. Misurkin, “Intermolecular interactions in the ethylene dimer according to perturbation theory in the CNDO/2 approximation with a new formula for the resonance integral,” Teor. Éksp. Khim.,20, No. 4, 391–398 (1984).
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 21, No. 5, pp. 529–535, September–October, 1985.
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Khalbaev, B.K., Misurkin, I.A. Investigation of the intermolecular interaction in the ethylene dimer by a modified CNDO method. Theor Exp Chem 21, 505–512 (1985). https://doi.org/10.1007/BF00944082
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DOI: https://doi.org/10.1007/BF00944082