Fig. 6. HF dipole polarizability tensors (in atomic units) calculated by different linear response methods in comparison with MCSCF method. |

The dipole and quadrupole polarizability tensor components of LiH were calculated by MCSCF linear response theory with the basis set of Roos and Sadlej [57] which consists of 13s-, 8p-, 6d-, and 2f-type sets of uncontracted Gaussian functions on Li and 12s-, 8p-, and 5d-type sets of uncontracted Gaussians on H. Due to the small size of the molecule we could perform MCSCF calculations over the whole range of internuclear distances with a very large CAS 0000 520,10,10,4 p g present the tensor components, isotropic, and anisotropic values of the dipole polarizability tensor a as function [Pg.191]

This is analogous to the usual dipole polarizability tensor which has only 3x3 components, corresponding to the perturbations g(r) = x, y, z. The second-order part of the energy in the electric field is given as [Pg.17]

Among these response properties the most known are the dipole polarizability tensors a, P, and y, that give flic first three components of flie expansion of a dipole moment t subjected to an external homogeneous field F [Pg.445]

Let us now consider the second-order molecular properties. The static electric dipole-polarizability tensor is given by the expression [Pg.160]

In the response function terminology [47] the i, j component of the frequency-dependent dipole polarizability tensor — w) (or the ij, kl component of the traceless quadrupole polarizability tensor is defined through [Pg.188]

In order to derive a quantum mechanical expression for the mixed dynamic electric dipole magnetic dipole polarizability tensor we have to evaluate the time-dependent expectation value of the electric dipole operator ( o(t) Aa l o(f)) in the presence of the time-dependent magnetic induction of left- or right-circularly polarized radiation [Pg.159]

The ab initio theoretical quantity needed to predict molecular optical rotations is the electric dipole-magnetic dipole polarizability tensor, indexelec-tric dipole-magnetic dipole polarizability tensor given by the expression [Pg.54]

CP. Schwerdtfeger, R. Wesendrup, G. E. Moyano, A. J. Sadlq, J. Greif, E. Hensel. The potential energy curve and dipole polarizability tensor of mercury dimer. J. Chem. Phys., 115 (2001) 7401-7412. [Pg.719]

Comparing this with the classical expansion of a time-dependent dipole moment in Eq. (7.33) we can identify the frequency-dependent mixed electric dipole magnetic dipole polarizability tensor as a linear response function or polarization propagator [Pg.160]

It should be pointed out that there are alternative methods to calculate properties other than direct differentiation. For instance, the second-order perturbation theory correction to the energy for a perturbing electric field yields an expression for the dipole polarizability tensor, a. [Pg.91]

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