Electric Multipole Moments for Some First-Row Diatomic Hydride Molecules

Abstract

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 -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 agreement with literatures. By the use of these analytical formulas the -pole moments for multiatomic molecules can be evaluated most efficiently and accurately by employing STOs as basis sets.

Response to “Comment on ‘Electric Multipole Moments for Some First-Row Diatomic Hydride Molecules’ [Commun. Theor. Phys. 38 (2002) 256]”

“…Also, it can be seen easily from the Tables of Refs. [11] and [12] that the algorithm [12] used in our study [2] is more speed than the algorithm [11] used in Ref. [3].…”

“…That is, the efficiency of electric multipole moments strongly depends on accurate and speed calculation of electric multipole moment integrals and linear combination coefficients. In this respect, our study [2] has the following advantages over his study [3] :…”

“…Response to comment 2 As stated in our paper [2] , the expectation values of electric multipole moments are expressed through the electric multipole moment integrals and linear combination coefficients. That is, the efficiency of electric multipole moments strongly depends on accurate and speed calculation of electric multipole moment integrals and linear combination coefficients.…”

“…• In our study [2] , the linear combination coefficients appearing in the evaluation of electric multipole moments of molecules LiH, BH and FH are calculated by constructing computer programs via the recent developments in the calculation of multicenter molecular integrals over Slater-type orbitals, under research fund with our group [15,16] . On the other hand, in his study [3] he used very old linear combination coefficients in Ref.…”

“…In our study [2] , the electric multipole moments, total energies, orbital energies and linear combination coefficients of molecular orbitals for molecule HF are presented. But his study [3] does not contain any calculations on this molecule.…”