Analytical dipole moment geometrical derivatives from nuclear electric shielding in molecules
Academic Article
Publication Date:
1986
Short description:
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.
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.
Iris type:
Articolo su rivista
Keywords:
DIPOLE MOMENTS; AB INITIO CALCULATIONS; RANDOM PHASE APPROXIMATION; INFRARED SPECTRA; LINE INTENSITY; DIATOMIC MOLECULES; HYDRIDES
List of contributors:
Lazzeretti, Paolo; R., Zanasi
Published in: