Calculation of electric quadrupole moments for HF, HCI and BH molecules

İki atomlu moleküllerin elektrik kuadrupol momentlerinin ifadeleri türetilmiş ve HF, HCl ve BH' a uygulanmıştır. Hesaplamalar hem Guseinov' un taşıma formülü kullanılarak Slater-tipi orbitaller (STO) üzerinden hem de Gauss-tipi baz setleri (GTO) kullanan GAMESS programı kullanılarak gerçekleştirilmiştir. Hesaplamaların hızlandırılması için faktöriyel içeren ifadeler binom katsayıları cinsinden ifade edilmiştir. Elde edilen sonuçlar literatürle uyum içerisindedir.

HF, HCI ve BH moleküllerinin elektrik kuadrupol momentlerinin hesaplanması

An expression for electric quadrupole moments of diatomic molecules have been derived and applied to HF, HCl and BH for calculations. The calculations have been performed by using both Guseinov's translation formula over Slater-type orbitals (STOs) and GAMESS programme working with Gaussian-type basis sets (GTOs). The expressions which involve factorials are given in terms of binomial coefficients in order to make calculations faster. The results have been obtained in agreement with the literature.

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