TY - JOUR
TI - Electric dipole (hyper)polarizabilities of spatially confined LiH molecule
AU - Góra, Robert W.
AU - Zaleśny, Robert
AU - Kozłowska, Justyna
AU - Naciążek, Paulina
AU - Roztoczyńska, Agnieszka
AU - Strasburger, Krzysztof
AU - Bartkowiak, Wojciech
T2 - The Journal of Chemical Physics
AB - In this study we report on the electronic contributions to the linear and nonlinear static electronic electric dipole properties, namely the dipole moment (μ), the polarizability (α), and the first-hyperpolarizability (β), of spatially confined LiH molecule in its ground X 1Σ+ state. The finite-field technique is applied to estimate the corresponding energy and dipole moment derivatives with respect to external electric field. Various forms of confining potential, of either spherical or cylindrical symmetry, are included in the Hamiltonian in the form of one-electron operator. The computations are performed at several levels of approximation including the coupled-cluster methods as well as multi-configurational (full configuration interaction) and explicitly correlated Gaussian wavefunctions. The performance of Kohn–Sham density functional theory for the selected exchange-correlation functionals is also discussed. In general, the orbital compression effects lead to a substantial reduction in all the studied properties regardless of the symmetry of confining potential, however, the rate of this reduction varies depending on the type of applied potential. Only in the case of dipole moment under a cylindrical confinement a gradual increase of its magnitude is observed.
CN - 0000
DA - 2012/09/06/
PY - 2012
DO - doi:10.1063/1.4748144
DP - SPIE/AIP
VL - 137
IS - 9
SP - 094307
J2 - J. Chem. Phys.
SN - 00219606
UR - http://jcp.aip.org/resource/1/jcpsa6/v137/i9/p094307_s1
Y2 - 2012/09/06/14:57:44
ER -