Recovery of the long range potential in BeAr+ by potential inversion methods

Abstract

Articles you may be interested inA long-range electrostatic potential based on the Wolf method charge-neutral conditionThe results of the potential inversion methods of Dunham, Simons, Parr, and Finlan, Thakkar, Huffaker, and the Pade approximate technique are presented for the X 2~ + state of BeAr+. The method of Thakker is shown to yield reasonable behavior at long range, leading to an ion-induced dipole interaction. A simple model potential is shown to provide a good description of the bonding in both the ground state and the A 'n, state. The effective nuclear charge of Be+ is found to be 1.29 in the X state and 1.88 in the A state.Integration of the various potentials to determine the vibrational eigenvalues shows the superiority of the Thakkar and Huffaker methods and shows the three parameter model potential to be a very good representation of the true potential.

Theoretical Study of M+−RG and M2+−RG Complexes and Transport of M+ through RG (M = Be and Mg, RG = He−Rn)

“…This value is in very good agreement with the value reported by Le Roy and Lam, and is comfortably within the error range given by Bellert and Breckenridge . It is also consistent with the lower bound value of 4157 cm −1 given by Goble et al…”

“…As may be seen from Table 1, the agreement between the present calculated R e , ω e , D e , B e , and R values and those obtained from the high-resolution spectroscopic experiments is really quite remarkably good. With regard to the dissociation energy, this could only be estimated in ref 7 from approximate potentials, and a "best" average value of D e ) 4112 ( 200 cm -1 (D 0 ) 3933 ( 200 cm -1 ) was reported therein; in a similar way (and employing the same data), but considering other model potential forms, Goble et al 14 15 and is comfortably within the error range given by Bellert and Breckenridge. 18 It is also consistent with the lower bound value of 4157 cm -1 given by Goble et al 14 Moving on to Be + -Kr, again analyses of high-resolution emission spectra by Coxon et al 8 have yielded very precise experimental values, and again excellent agreement is seen with the present calculated results for the bond length and vibrational and rotational constants.…”

“…As may be seen from Table , the agreement between the present calculated R e , ω e , D e , B e , and α values and those obtained from the high-resolution spectroscopic experiments is really quite remarkably good. With regard to the dissociation energy, this could only be estimated in ref from approximate potentials, and a “best” average value of D e = 4112 ± 200 cm −1 ( D 0 = 3933 ± 200 cm −1 ) was reported therein; in a similar way (and employing the same data), but considering other model potential forms, Goble et al suggested that a value of D e = 4157 cm −1 should provide a close lower bound to the true dissociation energy. A consideration of the form of near-dissociation expansions by Le Roy and Lam, again using the results of the high-resolution experiments of ref , led to the reported value of D e = 4500 ± 50 cm −1 .…”

“…In addition, Be + −He has been studied by Bu et al , at the MP2/6-311+G(3df,3pd) level as part of a study investigating Be + −He n clusters. We also note that the spectroscopic data from the emission spectroscopy studies ,,, have been employed to investigate the potential and interactions in the Be + −RG species. – Some of the above work is contained in a wide-ranging review on the interactions between M + and RG atoms . No work appears to have been reported on Be + −Rn.…”

“…We also note that the spectroscopic data from the emission spectroscopy studies 4,7,8,6 have been employed to investigate the potential and interactions in the Be + -RG species. [14][15][16][17] Some of the above work is contained in a wide-ranging review on the interactions between M + and RG atoms. 18 No work appears to have been reported on Be + -Rn.…”