Zobrazeno 1 - 10
of 259
pro vyhledávání: '"T. G. Strand"'
Publikováno v:
Journal of Molecular Structure. 921:72-79
B3LYP and MP2(F) quantum chemical calculations have been performed for 2-propen-1-ol using the cc-pVTZ basis set. Five stable conformations are detected and related to the two conformations observed experimentally. The calculated normal frequencies a
Publikováno v:
Journal of Molecular Structure. 832:164-171
The C C bond distance in molecular benzene is used by several electron diffraction groups to calibrate the electron wavelength in a gas electron diffraction experiment. It is therefore important to compare the applied r a value against the currently
Publikováno v:
Journal of Molecular Structure. 691:149-158
A description of how we presently use a commercial scanner to obtain electron diffraction data from photographic plates is given. Compared to data previously obtained from a microdensitometer the R -factors and the derived standard deviations for the
Autor:
Knut Faegri, Odd Gropen, T. G. Strand, S.K Gove, Kjell-Gunnar Martinsen, Arne Haaland, Ole Swang, Hans V. Volden
Publikováno v:
Journal of Molecular Structure. :115-119
The molecular structure of NbCl 5 was determined experimentally by gas electron diffraction and computationally by structure optimisation of D 3h models. The bond distances obtained by ab initio calculations with very large basis sets, relativistic e
Publikováno v:
Journal of Molecular Structure. 445:35-45
An improved version of the previously proposed modified autocorrelation power spectrum is described. The enhanced resolution of this spectrum in the frequency domain is demonstrated for lead tetrachloride and benzene data. A background which may simu
Publikováno v:
Journal of Molecular Structure. 443:9-16
The molecular structures of gaseous o -fluorobenzaldehyde and m -fluorobenzaldehyde have been determined by a joint analysis of gas electron diffraction data, rotational constants from microwave spectroscopy, and constrained by results from ab initio
Publikováno v:
Journal of Molecular Structure. 435:89-99
The molecular structure of gaseous 4-fluorobenzaldehyde has been determined by a joint analysis of gas electron diffraction data, rotational constants from microwave spectroscopy, and constrained by results from ab initio calculations. The ab initio
Publikováno v:
Inorganic Chemistry. 36:5198-5201
The structure of C(GeBr3)4 has been determined by gas-phase electron diffraction. It has a C−Ge bond length of 2.042(8) A (about 0.1 A longer than normal), and the 12 Br atom positions are close to the vertices of a regular icosahedron. Density fun
Autor:
Maxim A. Tafipolsky, Arne Haaland, T. G. Strand, Friedrich Bickelhaupt, Svein Samdal, Hans V. Volden, Otto S. Akkerman, Bartholomeus J. J. van de Heisteeg
Publikováno v:
Journal of Organometallic Chemistry. :217-221
The molecular structure of 1,1,3,3-tetramethylgermacyclobutane has been determined by gas electron diffraction supplemented by ab initio calculations at the HF/6–31G * and MP2/6-31G * levels. Structure refinement of a C S model with the differences
Autor:
Carlaxel Anderson, Wolfgang A. Herrmann, Ole Swang, Sandra Bogdanovic, Arne Haaland, Hans V. Volden, Knut Faegri, Christina Persson, T. G. Strand, Kjell-Gunnar Martinsen
Publikováno v:
Journal of the Chemical Society, Dalton Transactions. :1013-1018
The molecular structure of TaCl 5 has been optimised under D 3h symmetry by density-functional theory calculations. Calculation of the molecular force field and vibrational frequencies showed that the optimised structure corresponds to a minimum on t