Static response properties of second-period atoms: coupled cluster calculations

Abstract

Accurate static dipole polarizabilities and hyperpolarizabilities are calculated for the ground states of the boron, carbon, nitrogen, oxygen and fluorine atoms. Anisotropies are reported for the P-state atoms. The computations are based on a finite-field procedure using energies computed with basis sets of contracted Gaussian-type functions and the CCSD(T) method, that is the coupled cluster method in the space of single and double substitutions corrected non-iteratively for the effects of triple substitutions. These are the first electron-correlated hyperpolarizabilities reported to date for all but one of these atoms.

Anisotropy of the static dipole polarizability induced by the spin–orbit interaction: the S-state atoms N–Bi, Cr, Mo and Re

“…Our recommended values are given in boldface. Benchmark nonrelativistic (NR) numerical RHF data by Stiehler & Hinze (1995) and results by Thakkar and co-workers (Das & Thakkar 1998;Lupinetti & Thakkar 2005) perfectly validate the present approach for the lightest N and P atoms, when the SR correction is negligible. For heavier atoms, present results are superior over the previous ones (we made a preference to our estimate for Sb since the calculations by Maroulis (2007) disregarded the SR effects).…”

“…For N, P and As, the second-order Douglas-Kroll (DK) SR correction (Reiher & Wolf 2004) was taken into account and the bases were used with the specially adapted contraction by de Jong et al (2001). For As, Sb and Bi, the relativistic effective core potentials (ECPs) ECP10MDF (Stoll et al 2002), ECP28MDF (Metz et al 2000) and ECP60MDF (Metz et al 2000), respectively, were employed with the corresponding aug-cc-pV5Z basis sets (Peterson 2003 (Alpher & White 1959;Zeiss & Meath 1977;Flambaum & Sushkov 1978;Sadlej 1991Sadlej , 1992Kellö & Sadlej 1992;Stiehler & Hinze 1995;Das & Thakkar 1998;Miller 1998;Hohm et al 2000;Chu & Dalgarno 2004;Roos et al 2004;Lupinetti & Thakkar 2005;Maroulis 2007). Our recommended values are given in boldface.…”

“…Davidson's correction (Langhoff & Davidson 1974) was included. Das & Thakkar (1998). c Lupinetti & Thakkar (2005).…”

Photochemistry of Ions at D-region Altitudes of the Ionosphere: A Review

“…By virtue of the fact that there are no published measurements or theoretical estimates of the averaged polarizability of ClO, the value of this polarizability is calculated as a sum of the averaged polarizabilities of Cl and O, i.e., the approximate approach of hybridization of atomic orbitals to form a molecular orbital of a diatomic molecule is used (Bonin and Kresin 1997). By using the averaged polarizabilities of Cl and O calculated by Lupinetti and Thakkar (2005) and Das and Thakkar (1998), respectively, the Langevin rate coefficients for the reactions of HCO 3 -ions with Cl and ClO were found to be equal to 7.2 9 10 -10 cm 3 s -1 and 7.6 9 10 -10 cm 3 s -1 , respectively.…”

Theoretical investigation of boundary contours of ground-state atoms in uniform electric fields

“…The remaining data come from quantum mechanical calculations. C [47], O [48], F [48], Si [45], P [49], S [49], Cl [49], Ge [45] and Sb [50] atoms are performed CCSD(T) calculation. The data of Sc [51], Ti [51], V [51], Co [51] and Ni [51] atoms come from modified coupled-pair functional calculation.…”