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Application of one-center wave functions to tetrahedral symmetric hydrid molecules II. Numerical computations for methane

Применение одноцентровой волновой функции к молекулам гидридов с тетраэдрической симметрией II. Нумерические вычисления для метана

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Acta Physica Academiae Scientiarum Hungaricae

Abstract

Two different types of one-center wave functions are used to calculate several physical constants of the CH4 molecule. In spite of the great simplifications fairly good results are obtained for energy, bond length and vibrational frequency etc. The method, however, cannot predict a correct binding energy.

The sources of the inadequacies and the possibilities of improvement are investigated.

Резюме

Для вычисления нескольких физических постоянных молекулы CH4 применяется одноцентровая волновая функция двух типов. Несмотря на большие упрощения, для энергии, длины связи, колебательной частоты и т. д. получаются довольно хорошие результаты. Но устойчивость молекулы нельзя объяснить данным методом.

Рассматриваются причины расхождения и возможность дальнейшего развития метода.

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Authors and Affiliations

  1. Research Group for Theoretical Physics of the Hungarian Academy of Sciences, Budapest

    E. Kapuy

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  1. E. Kapuy
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Kapuy, E. Application of one-center wave functions to tetrahedral symmetric hydrid molecules II. Numerical computations for methane. Acta Physica 9, 445–459 (1959). https://doi.org/10.1007/BF03157264

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  • DOI: https://doi.org/10.1007/BF03157264

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