Number of the records: 1
Ionization potentials of Zn, Cd, Hg and dipole polarizabilities of Zn+, Cd+, Hg+: correlation and relativistic effects
Title Ionization potentials of Zn, Cd, Hg and dipole polarizabilities of Zn+, Cd+, Hg+: correlation and relativistic effects Par.title Ionizačné potenciály Zn, Cd, Hg a dipólové polarizovateľnosti Zn+, Cd+, Hg+: korelačné a relativistické efekty Author info Miroslav Iliaš, Pavel Neogrády Author Iliaš Miroslav 1975- (50%) UMBFP08 - Katedra chémie
Co-authors Neogrády Pavel (50%)
Source document Chemical physics letters. Vol. 309, no. 5-6 (1999), pp. 441-449. - Amsterdam : Elsevier B.V., 1999 Keywords ionization potentials dipole moments and polarizabilities Language English Country Netherlands systematics 54 Annotation The ionization potentials (IPs) of the group IIB metals and the electric dipole polarizabilities of their positively charged ions were calculated using the relativistic one-component spin averaged Douglas–Kroll (DK) no pair approximation combined with the CCSD(T) treatment of the electron correlation. Ionization potentials 9.393 (9.394) eV for Zn and 8.941 (8.993) eV for Cd agree with experimental values (in parentheses) excellently and the IP for Hg, 10.362 (10.437) eV agrees with experiment reasonably well. The three factors that can affect the accuracy, i.e. basis set effects, electron correlation and relativistic effects, were carefully examined Public work category ADC No. of Archival Copy 22499 Repercussion category SIMMONS, M. - SAFRONOVA, U. I. - SAFRONOVA, M. S. Blackbody radiation shift, multipole polarizabilities, oscillator strengths, lifetimes, hyperfine constants, and excitation energies in Hg+. In Physical review A. ISSN 1050-2947, 2011, vol. 84, no. 5, article no. 052510.
MITROY, J. - SAFRONOVA, M. S. - CLARK, Charles W. Theory and applications of atomic and ionic polarizabilities. In Journal of physics B : atomic molecular and optical physics. ISSN 0953-4075, 2010, vol. 43, no. 20, article no. 202001.
THAKKAR, Ajit J. - MCCARTHY, Shane P. Toward improved density functionals for the correlation energy. In Journal of chemical physics. ISSN 0021-9606, 2009, vol. 131, no. 13, article no. 134109.
URBAN, M. - KELLO - SABIN - BRANDAS, E. Some trends in relativistic and electron correlation effects in electric properties of small molecules. In Advances in quantum chemistry. San Diego : Elsevier academic press, 2005. ISBN 0-12-034850-0, pp. 249-269.
BELLERT, D. - BRECKENRIDGE, W. H. Bonding in ground-state and excited-state A(+)center dot Rg van der Waals ions (A = atom, Rg = rare-gas atom) : a model-potential analysis. In Chemical reviews. ISSN 0009-2665, 2002, vol. 102, no. 5, pp. 1595-1622.
BURNS, K. L. - BELLERT, D. - LEUNG, A. W. K. - BRECKENRIDGE, W. H. M+/Rg bonding : the effects of M+ permanent quadrupole moments (M+= atomic metal ion; Rg=rare gas atom). In Journal of chemical physics. ISSN 0021-9606, 2001, vol. 114, no. 18, pp. 7877-7885.
BURNS, K. L. - BELLERT, D. - LEUNG, A. W. K. - BRECKENRIDGE, W. H. The effects of dispersive C-n/R-n-attraction on M+/Rg bonding (M+ = atomic metal ion, Rg = rare gas atom). In Journal of chemical physics. ISSN 0021-9606, 2001, vol. 114, no. 7, pp. 2996-3002.
MEDVED, M. - FOWLER, P. W. - HUTSON, J. M. Anisotropic dipole polarizabilities and quadrupole moments of open-shell atoms and ions : O, F, S, Cl, Se, Br and isoelectronic systems. In Molecular physics. ISSN 0026-8976, 2000, vol. 98, no. 7, pp. 453-463.
KOCH, Volker - ANDRAE, Dirk. Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states. In European physical journal D. ISSN 1434-6060, 2013, vol. 67, no. 7, article no. 139.
KUTSENKO, A. S. - MACADAM, K. B. - DYUBKO, S. F. - POGREBNYAK, N. L. Millimeter-wave spectroscopy of Zn I in D-1(2), F-1(3) and (1)G(4) Rydberg states. In Journal of physics B-atomic molecular and optical physics. ISSN 0953-4075, 2015, vol. 48, no. 24, article no. 245005.
Catal.org. BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici Database xpca - PUBLIKAČNÁ ČINNOSŤ References PERIODIKÁ-Súborný záznam periodika 
unrecognised
Number of the records: 1