Dynamic dipole polarizabilities for the ground 41S and the low-lying 41,3P and 51,3S excited states of Zn. Calculation of long-range coefficients of Zn2

Autor: O Gropen, Michel Rérat, Claude Pouchan, M Mérawa, K. Ellingsen

Publikováno v: Journal of Physics B: Atomic, Molecular and Optical Physics
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2001, 34 (12), pp.2313-2323. ⟨10.1088/0953-4075/34/12/302⟩

cited By 14; International audience; Dynamic dipole polarizabilities for the ground 41S and the low-lying 41,3p and 51,3S excited states of Zn are calculated by the time-dependent gauge-invariant method and compared with other experimental and theore

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b2e3d64f01ee5a625217193258e8c08
https://doi.org/10.1088/0953-4075/34/12/302

Theoretical Study of ReH2

Autor: O. Gropen, K. Fœgri, O. Swang

Publikováno v: Cluster Models for Surface and Bulk Phenomena ISBN: 9781468460230

The potential energy surfaces for a number of quartet and sextet states of the system ReH 2 have been studied using ab initio CASSCF-CI and MCPF calculations. Different basis sets have been applied, and the treatment of correlation effects is discuss

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ffd7dad85736d0af79f673ce302f50c4
https://doi.org/10.1007/978-1-4684-6021-6_37

Near Hartree–Fock calculations on I2 and its positive and negative ions

Autor: A. D. McLean, S. Huzinaga, O. Gropen

Publikováno v: The Journal of Chemical Physics. 73:396-401

Potential curves from single configuration SCF calculations near the complete basis set limit are reported for ground state I2(1Σ+), ground state I−2(2Σ+), and the lowest I+2(2Ρ) and I+2(2Σ+) states. Orbitals are expanded in a Slater basis; the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::74d255977231a0043fcd9259a73a33d5
https://doi.org/10.1063/1.439887

Barrier to internal rotation and π-bonding in mercaptoborane, H2BSH, studied by ab initio calculations

Autor: E.Wisløff Nilssen, O. Gropen, Hans Martin Seip

Publikováno v: Journal of Molecular Structure. 23:289-300

Ab initio calculations have shown that a partial π-bond is superimposed on the σ-bond between B and S in the planar form of mercaptoborane. Including d -orbitals on sulphur in the basis set, the barrier to internal rotation becomes 19.5 kcal mol �

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6343ba0df03ff7ab534a95593be4c043
https://doi.org/10.1016/0022-2860(74)85043-x

Failure of the CNDO/2 method to predict the barriers and conformations in some conjugated systems

Autor: Hans Martin Seip, O. Gropen

Publikováno v: Chemical Physics Letters. 11:445-449

The potential functions for rotation about the CC single bonds in glyoxal, 1,3-butadiene, benzaldehyde, biphenyl, and 2,2′-difluorobiphenyl have been calculated by the CNDO/2 method. The results show that the method is not accurate enought to be us

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1d41566b433a03bf44f9ce45ebbd24d9
https://doi.org/10.1016/0009-2614(71)80381-0