The permanent dipole moment of gas-phase para-amino benzoic acid revisited
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 121, no 1, 157-161 p.Article in journal (Refereed) Published
A study of permanent dipole moment of para-amino benzoic acid (PABA) by using various computational methods, was carried out. The dipole meoments of PABA was computed at Hartree-Fock, second-order Mφller-Plesset perturbation (MP2), coupled cluster singles and doubles (CCSD), triple corrections CCSD(T) and hybrid density functional theory at B3LYP level with different basis sets. It was found that the electron density by B3LYP resulted in large charge separation in the charge transfer molecules. It was stated that the best dipole moments were obtained at CCSD and CCSD(T) levels experiments.
Place, publisher, year, edition, pages
2004. Vol. 121, no 1, 157-161 p.
Benzene, Carrier concentration, Charge transfer, Computational geometry, Optimization, Parameter estimation, Perturbation techniques, Probability density function, Separation
IdentifiersURN: urn:nbn:se:kth:diva-5081DOI: 10.1063/1.1756862ISI: 000222112100018ScopusID: 2-s2.0-3142688269OAI: oai:DiVA.org:kth-5081DiVA: diva2:7836
QC 20101004 QC 20111101. Tidigare titel: "The Permanent Dipole moment of gas phase p-aminobenzoic acid revisited".2005-04-282005-04-282011-11-01Bibliographically approved