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The permanent dipol...
The permanent dipole moment of gas-phase para-amino benzoic acid revisited
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- Rubio-Pons, Oscar (author)
- KTH,Bioteknologi
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- Luo, Yi (author)
- KTH,Bioteknologi
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(creator_code:org_t)
- AIP Publishing, 2004
- 2004
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 121:1, s. 157-161
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Benzene
- Carrier concentration
- Charge transfer
- Computational geometry
- Optimization
- Parameter estimation
- Perturbation techniques
- Probability density function
- Separation
- Chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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