Zobrazeno 1 - 10
of 90
pro vyhledávání: '"GILBERT J. MAINS"'
Publikováno v:
The Journal of Physical Chemistry A. 105:4371-4378
The ab initio structures and energies of a series of gas-phase aluminum chlorides have been calculated at the RHF/6-31G* and MP2/6-31G* levels. The vibrational spectra of AlCl3, Al2Cl6, AlCl4-, EtAlCl3-, Al2Cl7-, Et2Al2Cl5-, and trans-Et2Al2Cl4 are c
Autor:
Bernard J. Piersma, Shawn L. Mansfield and, Cynthia K. Larive, W. Robert Carper, Gilbert J. Mains
Publikováno v:
The Journal of Physical Chemistry. 100:4724-4728
13C NMR relaxation studies of a 2:1 AlCl3:1-ethyl-3-methylimidazolium chloride (MEICl) melt between 26 and 57 °C provide rotational correlation times for MEI+ which are compared with viscosities and diffusion coefficients. Diffusion coefficients for
Publikováno v:
Inorganica Chimica Acta. 240:559-565
Four complexes of the type [Cu4I4(CH3CN)2(L)2], L = aniline derivative: Cu4I4(CH3CN)2(2,6-dimethylaniline)2 (I), triclinic, P1, a = 12.449(3), b = 14.108(6), c = 10.606(4) A, α = 73.46(3), β = 95.00(2), γ = 73.42(3)°, V = 1682.3(10) A3; Cu4I4(CH3
Publikováno v:
The Journal of Physical Chemistry. 99:2959-2977
Publikováno v:
The Journal of Physical Chemistry. 99:3532-3539
Publikováno v:
Inorganica Chimica Acta. 230:185-188
A new room-temperature molten salt, 1:2 LiCl-ethylaluminum dichloride (LiCl-EtAlCl2, f.p. about 178 K), is examined using 13C relaxation methods at 7.05 T (−25 to + 80 °C). The methylene carbon undergoes scalar relaxation of the ‘second kind’
Publikováno v:
International Journal of Quantum Chemistry. 53:49-56
The geometries, successive binding energies, vibrational frequencies, and infrared intensities are calculated for the [Li(H2O)n]+ and [K(H2O)n]+ (n = 1−4) complexes. The basis sets used are 6-31G* and LANL1DZ (Los Alamos ECP+DZ) at the SCF and MP2
Publikováno v:
The Journal of Physical Chemistry. 98:13766-13771
Publikováno v:
The Journal of Physical Chemistry. 98:7976-7980
Publikováno v:
The Journal of Physical Chemistry. 98:478-485
The ab initio structures and energies of the isomers of NaAlCl n F 4-n (n=0-4) have been calculated at the HF/6-31G* level. Energies for their dissociation into ionic and neutral fragments are presentcd at the MP2/ 6-31G*//RHF/6-31G* and MP2/6-31+G*/