219 research outputs found
The Raman Spectrum of Boron Trifluoride Gas
The Raman spectrum of BF3 was photographed using a purified preparation obtained from the thermal decomposition of C6H5N2BF4. Of the lines observed, that with the frequency 888 cm^—1 is certainly, and the band at 439–513 cm^—1 is probably due to BF3. The Raman frequencies and the infra-red results of Bailey et al. are assigned to the fundamental modes of vibrations
The Raman Spectra of Carbon and Silicon Tetrafluorides
We have photographed the Raman spectra for the tetrafluorides of carbon and silicon in both the liquid and gaseous states. The results are presented in Table I together with the Raman frequencies for CCl4 for purposes of comparison
The Raman Spectra of Boron Trifluoride, Trichloride, and Tribromide. The Effect of the Boron Isotopes
The Raman frequencies v1{1}, 2v2{2}, v3{2}, and v4{2} for BF3(g), BCl3(l), and BBr3(l) were found to be 886 and 783, 1394, 1038 and 1105, 440; 471, 924, 958 and 996, 243; 279, 743, 806 and 846, and 151 cm—1, respectively. The assignment of frequencies was determined by polarization experiments on BCl3 and is confirmed for the three compounds by the results of a normal coordinate treatment. The doubling of v1 in BF3 is ascribed to vibrational resonance between v1 and 2v4. The doubling of v3 in all three compounds is shown to be due to the presence of the two isotopes of boron B10 and B11. A satisfactory assignment of the infrared frequencies of BCl3 is made
Parameterized optimized effective potential for the ground state of the atoms He through Xe
Parameterized orbitals expressed in Slater-type basis obtained within the
optimized effective potential framework as well as the parameterization of the
potential are reported for the ground state of the atoms He through Xe. The
total, kinetic, exchange and single particle energies are given for each atom.Comment: 47 pages, 1 figur
Rayleigh-Ritz Calculation of Effective Potential Far From Equilibrium
We demonstrate the utility of a Rayleigh-Ritz scheme recently proposed to
compute the nonequilibrium effective potential nonperturbatively in a strong
noise regime far from equilibrium. A simple Kramers model of an ionic conductor
is used to illustrate the efficiency of the method.Comment: 4 pages, Latex (Version 2.09), 2 figures (Postscript),
tar+gzip+uuencoded. Submitted to Phys. Rev. Let
Parameterized optimized effective potential for atoms
The optimized effective potential equations for atoms have been solved by
parameterizing the potential. The expansion is tailored to fulfill the known
asymptotic behavior of the effective potential at both short and long
distances. Both single configuration and multi configuration trial wave
functions are implemented. Applications to several atomic systems are presented
improving previous works. The results here obtained are very close to those
calculated in either the Hartree-Fock and the multi configurational
Hartree-Fock framework.Comment: 8 pages, 3 figure
Computational Study of the Interactions between Benzene and Crystalline Ice I<sub>h</sub>: Ground and Excited States
- …