Calculations of dipole moment geometric derivatives for C2H4, C2H6, CH2O, CH3F, C2H2, HCN, and CH3OH molecules are presented. Satisfactory results are obtained by using a previously introduced analytical method, based on the evaluation of nuclear electric shieldings combined with the use of ``polarized'' basis sets. Computer efforts are maintained reasonably low.
Analytic dipole moment geometric derivatives from nuclear electric shielding: II. Application to two-heavy atom molecules / R., Zanasi; Lazzeretti, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 85:(1986), pp. 5932-5935.
Analytic dipole moment geometric derivatives from nuclear electric shielding: II. Application to two-heavy atom molecules
LAZZERETTI, Paolo
1986
Abstract
Calculations of dipole moment geometric derivatives for C2H4, C2H6, CH2O, CH3F, C2H2, HCN, and CH3OH molecules are presented. Satisfactory results are obtained by using a previously introduced analytical method, based on the evaluation of nuclear electric shieldings combined with the use of ``polarized'' basis sets. Computer efforts are maintained reasonably low.
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