The permanent dipole moment of gas-phase para-amino benzoic acid revisited

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

Benzene

Carrier concentration

Charge transfer

Computational geometry

Optimization

Parameter estimation

Perturbation techniques

Probability density function

Separation

Chemistry

Kemi

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