By the use of translation formula for Slater type orbitals (STOs), three-center nuclear attraction integralsare represented in terms of two-center overlap and nuclear attraction integrals. The computing results for th...By the use of translation formula for Slater type orbitals (STOs), three-center nuclear attraction integralsare represented in terms of two-center overlap and nuclear attraction integrals. The computing results for the formulapresented here has been tested under wide changes in molecular parameters and good convergence has been obtainedwith the prior literature.展开更多
As an example of the use of the analytical formulas derived for electric multipole moment integrals over STOs in our previous work(I.I.Guseinov,et al.,J.Mol.Struct(Theochem)465(1999)5),the 2ν-pole electric moments ha...As an example of the use of the analytical formulas derived for electric multipole moment integrals over STOs in our previous work(I.I.Guseinov,et al.,J.Mol.Struct(Theochem)465(1999)5),the 2ν-pole electric moments have been calculated for the ground electronic states of LiH,BH and FH of the first-row diatomic hydride molecules,Calculated electric multipole moment values are in agteement with literatures.By the use of these analytical formulas the 2^ν-pole moments for multiatomic molecules can be evaluated most efficiently and accurately by employing STOs as basis sets.展开更多
文摘By the use of translation formula for Slater type orbitals (STOs), three-center nuclear attraction integralsare represented in terms of two-center overlap and nuclear attraction integrals. The computing results for the formulapresented here has been tested under wide changes in molecular parameters and good convergence has been obtainedwith the prior literature.
文摘As an example of the use of the analytical formulas derived for electric multipole moment integrals over STOs in our previous work(I.I.Guseinov,et al.,J.Mol.Struct(Theochem)465(1999)5),the 2ν-pole electric moments have been calculated for the ground electronic states of LiH,BH and FH of the first-row diatomic hydride molecules,Calculated electric multipole moment values are in agteement with literatures.By the use of these analytical formulas the 2^ν-pole moments for multiatomic molecules can be evaluated most efficiently and accurately by employing STOs as basis sets.
