Zobrazeno 1 - 10
of 104
pro vyhledávání: '"Odd Gropen"'
Autor:
Odd Gropen
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 727:159-164
In the present paper the theory for different relativistic methods is presented. Despite a lot of progress has been made for the inclusion of relativistic effects in electronic structure calculations, good methods are still resource‐demanding. A ra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::13f1961868bfd3b04cfbaf47f56e8ca8
https://doi.org/10.1016/j.theochem.2005.02.009
https://doi.org/10.1016/j.theochem.2005.02.009
Publikováno v:
The Journal of Chemical Physics. 119:9355-9363
We have studied the effect of relativity, electron correlation and the lanthanide contraction on the spectroscopic constants, dissociation energies and dipole moments of the homologous series CsAu, CsAg, and CsCu. We observe a relativistic strengthen
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::96feb99e8ab54dba9886940aa3b9efeb
https://doi.org/10.1063/1.1615953
https://doi.org/10.1063/1.1615953
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 110:118-125
Different density functional theory (DFT) functionals have been evaluated by studying geometries and bond strengths of YbH, YbF, EuF, GdF, and NdF and compared with accurate CCSD(T) results and, when available, experiment. The agreement between the C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2c5ea6232dbc25e0e9d36dc59da95e7b
https://doi.org/10.1007/s00214-003-0464-0
https://doi.org/10.1007/s00214-003-0464-0
Publikováno v:
The Journal of Chemical Physics. 118:10418-10430
We have tested the performance of four-component relativistic density functional theory (DFT) by calculating spectroscopic constants (re, ωe, and ωexe) and dipole moments μ0 in the vibrational ground state for a selected set of 14 molecules: the h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::24a1260a9c6888ecd82573c4a96e21f6
https://doi.org/10.1063/1.1574317
https://doi.org/10.1063/1.1574317
Publikováno v:
International Journal of Quantum Chemistry. 92:391-399
Activation of methane by oxidative addition and σ-bond metathesis has been investigated for (N-N)M(CH3) (M = Pd+, Pt+, Rh+, Ir+, Rh, Ir; N-N = (HNCHCHNH) using different density functional approaches. The pathway of oxidative addition is in general
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7c4a953902b796d89f2703b27ddf6b21
https://doi.org/10.1002/qua.10525
https://doi.org/10.1002/qua.10525
Publikováno v:
The Journal of Physical Chemistry A. 105:10570-10576
The two iso-electronic molecules NpO4- and UO42- have been investigated by means of different ab initio methods: Hartree−Fock, Moller−Plesset perturbation theory at the second order, complete active space perturbation theory at the second order (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c22bffb3938ee57bf44bd6bb5e52a4dd
https://doi.org/10.1021/jp011240j
https://doi.org/10.1021/jp011240j
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 106:329-338
The convergence of chemisorption energy for hydrogen and oxygen on gold clusters is studied. Two theoretical approaches have been employed; wavefunction methods at the self-consistent-field second–order Moller–Plesset level and density functional
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3c724f9854bf86ae57c1773490388f8d
https://doi.org/10.1007/s002140100272
https://doi.org/10.1007/s002140100272
Publikováno v:
Journal of Molecular Structure. :137-143
The dissociative chemisorption of molecular hydrogen on the gold surface, modeled by a seven atom cluster, has been studied using explicitly correlated wave functions. The spin-orbit effect on the barrier was calculated using the microscopic spin-orb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05565212a5bfc68afe2dd2a2d48cb763
https://doi.org/10.1016/s0022-2860(01)00542-7
https://doi.org/10.1016/s0022-2860(01)00542-7
Publikováno v:
Journal of the Chemical Society, Dalton Transactions. :1616-1620
The molecular structures of WCl6, WCl5, WCl4, WCl3 and the dimer W2Cl6 have been optimised by density functional theory calculations at the B3LYP level using the quasi-relativistic electron core potential in combination with basis sets of DZ+P qualit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2dda8641f07481984c5a35296f5cc959
https://doi.org/10.1039/b101475g
https://doi.org/10.1039/b101475g
Publikováno v:
Journal of the American Chemical Society. 122:10831-10845
Controlled protonolysis of (Nf-Nf)Pt(CH3)2 (1; Nf-Nf = ArNCMeCMeNAr, Ar = 3,5-(CF3)2C6H3) with HBF4·Et2O in dichloromethane in the presence of small quantities of water gives the BF4- salt of the aqua complex (Nf-Nf)Pt(CH3)(H2O)+ (6). When dissolved
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7e40e4a4a387babd2a68bf37bfe8dfca
https://doi.org/10.1021/ja0019171
https://doi.org/10.1021/ja0019171