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Some developments in the semiempirical theories of molecular crystals. II. The Pariser-Parr-Pople approximation

О Полуэмпирических теориях молекулярных кристаллов II. Приближение Паризера-Парра-Попла

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Acta Physica Academiae Scientiarum Hungaricae

Abstract

Using theBorn-Kármán periodic boundary condition and taking into account only nearest neighbour interactions in the one-dimensional case and interactions between the first, second and third neighbours in the three-dimensional case, general matrix formulation is given for the calculation of energy bands of one- and three-dimensional arbitrary molecular crystals in thePariser-Parr-Pople approximation. The expressions are generalized to the case, when we have in the one- or three-dimensional molecular crystals slightly different types of units.

Резюме

Даётся общий матричный формализм для определения энергетических полос однои трёхмерных произвольных молекулярных кристаллов в приближении Паризера-Парра-Попла при периодических граничных условиях Борна-Кармана, в котором принимаются во внимание только взаимодействия самых близких соседей. Выражения обобщаются и для случая, когда в одно- или трёхмерных кристаллах встречаются немного различные подэлементы.

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Authors and Affiliations

  1. Central Research Institute for Chemistry of the Hungarian Academy of Sciences, Budapest

    J. Ladik

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  1. J. Ladik
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Ladik, J. Some developments in the semiempirical theories of molecular crystals. II. The Pariser-Parr-Pople approximation. Acta Physica 18, 185–197 (1965). https://doi.org/10.1007/BF03156698

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  • DOI: https://doi.org/10.1007/BF03156698

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