Relativistic and correlation effects in pseudopotential calculations for Br, I, HBr, HI, Br2, and I2
作者： P. Schwerdtfeger , L. v. Szentpály , K. Vogel , H. Silberbach , H. Stoll
DOI: 10.1063/1.450454
关键词: Bond-dissociation energy 、 Theory of relativity 、 Pseudopotential 、 Ionization energy 、 Dissociation (chemistry) 、 Bond length 、 Electronic structure 、 Atomic physics 、 Chemistry 、 Hydrobromic acid
摘要: Pseudopotentials are used for investigating the effects of relativity and correlation on atomic properties Br I, bond lengths dissociation energies molecules HBr, HI, Br2, I2. The pseudopotentials adjusted to Br6+ I6+ different levels approximation: (i) Hartree–Fock data nonrelativistic case, (ii) Dirac–Fock relativistic (iii) experimental case including correlation. At highest level approximation, ionization energies, electron affinities, molecular obtained in good agreement with results.
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(50)
Peter A. Straub, A. D. McLean, Electronic structure of linear halogen compounds Theoretical Chemistry Accounts. ,vol. 32, pp. 227- 242 ,(1974) , 10.1007/BF00527478
J. A. Bearden, A. F. Burr, Atomic energy levels U. S. Atomic Energy Commission. ,(1965)
Robert C. Ph.D. Weast, Handbook of Chemistry and Physics ,(1970)
Jarom�r Mal�, Michel Hussonnois, SCF Dirac-Hartree-Fock calculations in the periodic system Theoretical Chemistry Accounts. ,vol. 28, pp. 363- 390 ,(1973) , 10.1007/BF00527432
L.S. Bartell, A. Gavezzotti, Pseudopotential SCF-MO studies of hypervalent compounds : Part III. I2, IF, IF3 and IF5 Journal of Molecular Structure-theochem. ,vol. 91, pp. 331- 336 ,(1983) , 10.1016/0166-1280(83)80078-5
O. Gunnarsson, B. I. Lundqvist, Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism Physical Review B. ,vol. 13, pp. 4274- 4298 ,(1976) , 10.1103/PHYSREVB.13.4274
Thomas H. Dunning, Theoretical studies of the energetics of the abstraction and exchange reactions in H + HX, with X = F-I The Journal of Physical Chemistry. ,vol. 88, pp. 2469- 2477 ,(1984) , 10.1021/J150656A011
H. Hotop, W. C. Lineberger, Binding energies in atomic negative ions Journal of Physical and Chemical Reference Data. ,vol. 14, pp. 731- 750 ,(1975) , 10.1063/1.555524
Peter Botschwina, Wilfried Meyer, PNO-CEPA calculation of collinear potential energy barriers for thermoneutral exchange reactions Chemical Physics. ,vol. 20, pp. 43- 52 ,(1977) , 10.1016/0301-0104(77)85112-4
Luis R. Kahn, Paul Baybutt, Donald G. Truhlar, Ab initio effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons Journal of Chemical Physics. ,vol. 65, pp. 3826- 3853 ,(1976) , 10.1063/1.432900