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Vibrational contributions to nonlinear optical properties of methanol, ethanol and propanol
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.ORCID-id: 0000-0003-0007-0394
2005 (engelsk)Inngår i: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 717, nr 1-3, s. 223-230Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Static and dynamic vibrational contributions to the linear polarizability and the first and second nonlinear hyperpolarizabilities of methanol, ethanol and propanol have been calculated. Both the pure vibrational contribution and the zero-point vibrational averaging contribution have been determined by adopting the perturbation treatment of Bishop and Kirtman at the Hartree-Fock level. The pure vibrational contribution is quite important at the static limit, while in the optical region it varies for different nonlinear optical processes. The zero-point vibrational averaging contribution is a quite large correction to the electronic nonlinear optical (NLO) properties, especially for the second hyperpolarizability at finite fundamental frequencies. Vibrational analysis shows that the swinging modes at around 300 cm(-1) and the C-H stretching modes at around 3160 cm(-1) often give large contributions.

sted, utgiver, år, opplag, sider
2005. Vol. 717, nr 1-3, s. 223-230
Emneord [en]
Nonlinear optical properties; Vibrational contributions; alcohol; carbon; hydrogen; methanol; propanol; article; calculation; frequency analysis; mathematical model; nonlinear system; optics; polarization; vibration
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-6971DOI: 10.1016/j.theochem.2004.12.023ISI: 000228024900030Scopus ID: 2-s2.0-14844337490OAI: oai:DiVA.org:kth-6971DiVA, id: diva2:11836
Merknad
QC 20100820Tilgjengelig fra: 2007-04-16 Laget: 2007-04-16 Sist oppdatert: 2017-12-14bibliografisk kontrollert
Inngår i avhandling
1. Theoretical Design of Molecular Photonic Materials
Åpne denne publikasjonen i ny fane eller vindu >>Theoretical Design of Molecular Photonic Materials
2007 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

This thesis presents a theoretical study on optical properties of molecular materials. Special emphasis has been put on the influence of solvent environment, nuclear vibrations, and aggregation effects on molecular properties like linear and nonlinear polarizabilities, one- and two-photon absorption probabilities. All calculations have been performed by means of time independent and dependent quantum chemical methods at the Hartree-Fock and density functional theory levels. Solvation models that include both long range and short range interactions have been employed for calculations of optical properties of molecules in solutions. Pure vibrational and zero-point vibrationally averaged contributions have been taken into account for linear and nonlinear polarizabilities. The linear coupling model is applied to simulate vibronic profiles of optical absorption spectra. The computational strategies described in this thesis are very useful for the design of efficient molecular photonic materials.

More specifically, the nonmonotonic behavior of the solvatochromic shifts and the first hyperpolarizability of para-nitroaniline (pNA) with respect to the polarity of the solvents have been theoretically confirmed for the first time. The significant contributions of the hydrogen bonding on the electronic structures of pNA are revealed. Vibrational contributions to the linear and nonlinear polarizabilities of methanol, ethanol and propanol have been calculated both at the static limit and in dynamic optical processes. The importance of vibrational contributions to certain nonlinear optical processes have been demonstrated. A series of end-capped triply branched dendritic chromophores have been studied with the result that their second order nonlinear optical properties are found strongly dependent on the mutual orientations of the three chromophores, numbers of caps and the conjugation length of the chromophores. Several possible mechanisms for the origin of the Q-band splitting of aluminum phthalocyanine chloride have been examined. Calculated vibronic one-photon absorption profiles of two molecular systems are found to be in very good agreement with the corresponding experiments, allowing to provide proper assignments for different spectral features. Furthermore, effects of vibronic coupling in the nonradiative decay processes have been considered which helps to understand the aggregation enhanced luminescence of silole molecules. The study of molecular aggregation effects on two-photon absorption cross sections of octupolar molecules has highlighted the need to use a hybrid method that combines density functional response theory and molecular dynamics simulations for the design of molecular materials.

sted, utgiver, år, opplag, sider
Stockholm: KTH, 2007. s. 52
Serie
Trita-TEC-PHD, ISSN 1653-4468
Emneord
Optical property, Molecular material, Solvent environment, Nuclear vibrations, Aggregation effect
HSV kategori
Identifikatorer
urn:nbn:se:kth:diva-4333 (URN)978-91-7178-619-7 (ISBN)
Disputas
2007-04-27, FA32, Roslagstullsbacken 21, AlbaNova University Center, Stockholm, 14:00
Opponent
Veileder
Merknad
QC 20100820Tilgjengelig fra: 2007-04-16 Laget: 2007-04-16 Sist oppdatert: 2010-08-20bibliografisk kontrollert

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