Search results for "Hamiltonian method"
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Photoelectron spectrum of poly(methyl-n-propylsilane): a valence band theoretical interpretation
1996
Abstract The results of a theoretical investigation of the photoelectron spectrum of poly(methyl-n-propylsilane) are reported. The simulation of the UPS spectrum has been obtained from band structure calculations performed using the valence effective Hamiltonian method (VEH). The theoretical spectrum is fully consistent with the experimental UPS spectrum, and an excellent quantitative agreement is observed when the energies of the main peaks of both spectra are compared. A complete analysis of the contributions to the main peaks, together with a detailed interpretation of all the photoemission bands observed in the experimental spectrum have also been performed.
Intermolecular potential and rovibrational states of the H2O–D2 complex
2012
International audience; A five-dimensional intermolecular potential for H2O-D-2 was obtained from the full nine-dimensional ab initio potential surface of Valiron et al. [P. Valiron, M. Wernli, A. Faure, L. Wiesenfeld, C. Rist, S. Kedzuch, J. Noga, J. Chem. Phys. 129 (2008) 134306] by averaging over the ground state vibrational wave functions of H2O and D-2. On this five-dimensional potential with a well depth D-e of 232.12 cm (1) we calculated the bound rovibrational levels of H2O-D-2 for total angular momentum J = 0-3. The method used to compute the rovibrational levels is similar to a scattering approach-it involves a basis of coupled free rotor wave functions for the hindered internal r…