Analytic dipole moment geometric derivatives from nuclear electric shielding: II. Application to two-heavy atom molecules
Articolo
Data di Pubblicazione:
1986
Citazione:
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.
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.
Tipologia CRIS:
Articolo su rivista
Keywords:
ETHYLENE; ETHANE; FORMALDEHYDE; METHYL FLUORIDE; ACETYLENE; HYDROCYANIC ACID; METHANOL; DIPOLE MOMENTS; CHARGE SCREENING; SHIELDING
Elenco autori:
R., Zanasi; Lazzeretti, Paolo
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