Calculations of Polarizabilities by Integral Hellmann-Feynman Theorem

[摘要] The variational approach for the direct evaluation of the energy difference ¥ÄE is studied. The method is based on the differential equation corresponding to the integral Hellmann-Feynman formula. The ¥ÄE is given by the expectation value of the Hermitian operator which does not involve the 1/rij term. Because of its variational nature of the method, the coupling problem of the differential equations which are encountered in perturbation treatment does not occur. The method is applied to the evaluation of the electric polarizabilities of the Helium isoelectronic series atoms. The result is in good agreement with the experiment. The method is compared with the recent works of Karplus et al

[学科分类] 化学（综合）