Zobrazeno 1 - 10
of 22
pro vyhledávání: '"G. L. Bendazzoli"'
Publikováno v:
International Journal of Quantum Chemistry. 24:321-329
A general size extensive formulation for a real interacting many-body system is derived within the framework of a given random-phase approximation. The statistical nature of the derivation leads to an error expression which can be conveniently divide
Autor:
S. Evangelisti, G. L. Bendazzoli
Publikováno v:
International Journal of Quantum Chemistry. 55:347-359
The extension of the PPP Hamiltonian for alternant cyclic polyenes to noninteger values of the pseudomomentum by imposing modified boundary conditions is discussed in detail. It is shown that a computer program for periodic boundary conditions can be
Autor:
S. Borini, A. Monari, E. Rossi, A. Tajti, C. Angeli, G. L. Bendazzoli, R. Cimiraglia, A. Emerson, S. Evangelisti, D. Maynau, J. Sanchez-Marin, P. G. Szalay
Publikováno v:
Journal of Chemical Information & Modeling; May2007, Vol. 47 Issue 3, p1271-1277, 7p
Publikováno v:
Il Nuovo Cimento B. 60:106-112
The random-phase approximation is applied to analyse the circular dichroism of the lowest electronic transitions of this molecule. The RPA equations are reduced to effective eigenvalue equations and the effective Hamiltonians analysed in Tamm-Dancoff
Autor:
O Donzelli, G L Bendazzoli
Publikováno v:
Journal of Physics: Condensed Matter. 1:8227-8234
We have used the UHF-GTO cluster method to calculate the hyperfine coupling constants A∥ and A⊥ of anomalous muonium in C, Si and Ge according to the molecular radical model. Results for anomalous muonium in the bond-centred site are in good agre
Publikováno v:
The Journal of Chemical Physics. 67:2986-2992
The linear dichroism of 2,4,6‐trimethyl pyridine N‐oxide has been measured in the range 270–350 nm in a liquid crystal matrix. With respect to the parent molecule pyridine N‐oxide, the trimethyl derivative is closer to the model of a disc sha
Publikováno v:
Journal of the American Chemical Society. 96:11-16
Autor:
P. Palmieri, G. L. Bendazzoli
Publikováno v:
International Journal of Quantum Chemistry. 8:941-950
Standard sets of Gaussian atomic orbitals (STO-3G, STO-4.31G) are used to evaluate spin-orbit coupling constants in linear molecules (CO, NNN) and spin-orbit effects on singlet–triplet transition intensities in formaldehyde. All spin-other orbit ef
Autor:
G. L. Bendazzoli, P. Palmieri
Publikováno v:
International Journal of Quantum Chemistry. 9:537-544
Spin-orbit interactions among the ground and the first few excited electronic states of SO2, are computed with ab initio molecular wave functions and Gaussian atomic orbitals. All spin-other orbits contributions to the matrix elements are included. T
Publikováno v:
J. Chem. Soc., Faraday Trans. 2. 69:791-797
Non-empirical calculations of the electric dipole moments and nuclear quadrupole coupling constants of the isoelectronic series of molecules FCl, HOCl, NH2Cl and CH3Cl have been made and compared with the experimental results obtained using microwave