Zobrazeno 1 - 10
of 14
pro vyhledávání: '"G. B. Bacskay"'
Publikováno v:
The Journal of chemical physics. 147(2)
The lowest 13 vibrational levels, v = 0-12, of the eΠg3 state of the C
Publikováno v:
The Journal of chemical physics. 146(13)
The 3
Autor:
A. D. Buckingham, G. B. Bacskay
Publikováno v:
Molecular Physics. 91:391-400
The electric field gradients, and hence nuclear quadrupole coupling constants, plus the dipole moments of the alkali halide molecules LiF, LiCl, LiBr, NaF, NaCl, NaBr, KF, KCl and KBr have been calculated using ab initio quantum chemical methods that
Autor:
G. B. Bacskay, A. D. Buckingham
Publikováno v:
Molecular Physics. 91:385-390
Publikováno v:
Molecular Physics. 86:369-384
Autor:
J. S. Craw, G. B. Bacskay
Publikováno v:
ChemInform. 23
Publikováno v:
Philosophical Magazine B. 63:1419-1430
Ab initio Hartree–Fock self-consistent-field-theory calculations have been performed on neopentane, a C5 cluster, subjected to bond stretching and bending distortions. The potential energy surface was fitted by a Stillinger-Weber potential reparame
Autor:
Hong-Ming Yin, B. R. Heazlewood, N. P. J. Stamford, Klaas Nauta, G. B. Bacskay, S. H. Kable, T. W. Schmidt
Publikováno v:
Journal of Physical Chemistry A; May2007, Vol. 111 Issue 17, p3306-3312, 7p
Autor:
G. B. Bacskay, J. W. Linnett
Publikováno v:
Theoretica Chimica Acta. 26:15-21
A series of calculations for the ground state of the H2 molecule are reported, using full configuration interaction method and a mixed orbital basis of 1s Slater and floating spherical Gaussian functions. The results obtained compare favourably with
Autor:
J. W. Linnett, G. B. Bacskay
Publikováno v:
Theoretica Chimica Acta. 26:23-32