We present ab initio calculations of dipole moment geometric derivatives for some first-row atom hydrides. Dipole moment derivatives, in terms of atomic polar tensors (APT), are equivalent to nuclear electric shieldings and were determined analytically, within the random phase approximation (RPA). Polarized basis sets were used, which give accurate results with small computer effort.
Analytical dipole moment geometrical derivatives from nuclear electric shielding in molecules / Lazzeretti, Paolo; R., Zanasi. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 84:(1986), pp. 3916-3920.
Analytical dipole moment geometrical derivatives from nuclear electric shielding in molecules
LAZZERETTI, Paolo;
1986
Abstract
We present ab initio calculations of dipole moment geometric derivatives for some first-row atom hydrides. Dipole moment derivatives, in terms of atomic polar tensors (APT), are equivalent to nuclear electric shieldings and were determined analytically, within the random phase approximation (RPA). Polarized basis sets were used, which give accurate results with small computer effort.
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