kth.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Vibrational contributions to nonlinear optical properties of methanol, ethanol and propanol
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2005 (English)In: Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, Vol. 717, no 1-3, p. 223-230Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2005. Vol. 717, no 1-3, p. 223-230
Keywords [en]
Nonlinear optical properties; Vibrational contributions; alcohol; carbon; hydrogen; methanol; propanol; article; calculation; frequency analysis; mathematical model; nonlinear system; optics; polarization; vibration
National Category
Theoretical Chemistry
Identifiers
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
Note
QC 20100820Available from: 2007-04-16 Created: 2007-04-16 Last updated: 2022-06-26Bibliographically approved
In thesis
1. Theoretical Design of Molecular Photonic Materials
Open this publication in new window or tab >>Theoretical Design of Molecular Photonic Materials
2007 (English)Doctoral thesis, comprehensive summary (Other scientific)
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.

Place, publisher, year, edition, pages
Stockholm: KTH, 2007. p. 52
Series
Trita-TEC-PHD, ISSN 1653-4468
Keywords
Optical property, Molecular material, Solvent environment, Nuclear vibrations, Aggregation effect
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-4333 (URN)978-91-7178-619-7 (ISBN)
Public defence
2007-04-27, FA32, Roslagstullsbacken 21, AlbaNova University Center, Stockholm, 14:00
Opponent
Supervisors
Note
QC 20100820Available from: 2007-04-16 Created: 2007-04-16 Last updated: 2022-06-26Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopusScienceDirect

Authority records

Luo, Yi

Search in DiVA

By author/editor
Wang, YanhuaWang, ChuankuiLuo, Yi
By organisation
Theoretical Chemistry
In the same journal
Journal of Molecular Structure: THEOCHEM
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 207 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf