Collect. Czech. Chem. Commun. 1980, 45, 3283-3286
https://doi.org/10.1135/cccc19803283

A simple way of calculation of spin densities from RHF wave function

Jozef Tiňoa, Viliam Klimoa and Michael M. Mestechkinb

a Institute of Polymers, Slovak Academy of Sciences, 809 34 Bratislava, Czechoslovakia
b Institute of Physical and Organic Chemistry, Ukrainian Academy of Sciences, 340 048 Donetsk, U.S.S.R.

Individual author index pages


Other CCCC articles of these authors

  • Martina Bittererová, Stanislav Biskupič, Hans Lischka and Viliam Klimo
    Ab initio Study of the Potential Curves for CO (X1Σ+), CH (X2Π) and OH (X2Π)
    1994, Vol. 59, Issue 6, pp. 1241–1250 [Abstract]
  • Viliam Klimo, Martina Bittererová, Stanislav Biskupič, Ján Urban and Miroslav Micov
    Temperature Dependences in the O + OH → O2 + H Reaction. Quasiclassical Trajectory Calculation
    1993, Vol. 58, Issue 2, pp. 234–243 [Abstract]
  • Ján Urban, Viliam Klimo and Jozef Tiňo
    Quasiclassical trajectory study of the CH2 + O2 reaction
    1987, Vol. 52, Issue 2, pp. 535–540 [Abstract]
  • Viliam Klimo and Jozef Tiňo
    Study of potential curves by UHF type methods. CH4 molecule and its dissociation products
    1986, Vol. 51, Issue 4, pp. 731–737 [Abstract]
  • Josef Bartoš and Jozef Tiňo
    A study of the mechanism of decay of alkyl macroradicals in isotactic polypropylene
    1985, Vol. 50, Issue 6, pp. 1391–1401 [Abstract]
  • Viliam Klimo and Jozef Tiňo
    Study of potential curves by UHF-type methods. Linearized coupled cluster methods with double substitution
    1985, Vol. 50, Issue 5, pp. 995–1000 [Abstract]
  • Viliam Klimo and Jozef Tiňo
    Study of potential curves by UHF type methods. Inversion and dissociation of NH3 molecule
    1984, Vol. 49, Issue 8, pp. 1731–1735 [Abstract]
  • Ján Urban, Viliam Klimo and Jozef Tiňo
    Quantum chemical modelling of reactions in hydrocarbon combustion. Study of the CH4 + O2 reactions
    1984, Vol. 49, Issue 6, pp. 1440–1447 [Abstract]
  • Ján Urban, Viliam Klimo and Jozef Tiňo
    Quantum chemical modelling of the reactions participating in hydrocarbon combustion. Production of the H atoms
    1984, Vol. 49, Issue 6, pp. 1432–1439 [Abstract]
  • Viliam Klimo and Jozef Tiňo
    Study of potential curves by UHF-type methods. Homonuclear diatomics of second row atoms
    1981, Vol. 46, Issue 13, pp. 3171–3178 [Abstract]
  • Viliam Klimo and Jozef Tiňo
    Study of potential curves by UHF type methods. Potential curve of F2 molecule
    1981, Vol. 46, Issue 6, pp. 1365–1369 [Abstract]
  • Jozef Tiňo, Wilfried Kühnel and Viliam Klimo
    Problem of spin contamination and basis set in ab initio UHF spin density calulations
    1978, Vol. 43, Issue 1, pp. 30–36 [Abstract]