Sökning: "Double Harmonic Approximation"

Hittade 3 avhandlingar innehållade orden Double Harmonic Approximation.

  1. 1. Calculated Potential Energy Surfaces and Vibrational Analysis

    Författare :Niclas Forsberg; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Benzene; HCO; NEMO; Imaginary Level Shift; Double Harmonic Approximation; Potential Energy Surface; CASPT2; Franck-Condon Factors; CASSCF; p-Benzosemiquinone; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Sammanfattning : The focus of this thesis is on the calculation of potential energy surfaces and on the study of vibrational properties. For example: - We have developed a new method for calculation of Franck-Condon factors. - We have calculated full energy surfaces of the ground (X2A’) the excited (B2A’) states of the formyl radical. LÄS MER

  3. 2. Molecular Quadratic Response Properties with Inclusion of Relativity

    Författare :Johan Henriksson; Patrick Norman; Juha Vaara; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; relativistic quantum chemistry; molecular physics; clamping levels; four-component Hartree-Fock theory; Kohn-Sham density functional theory; response theory; nonlinear optics; second-harmonic generation; two-photon absorption; excited state properties; optical power limiting; Computational physics; Beräkningsfysik;

    Sammanfattning : This thesis concerns quadratic response properties and their application to properties in Jablonski diagrams such as resonant two-photon absorption and excited state absorption. Our main interest lies in optical power limiting applications, and in this context, molecules containing heavy metal atoms prove superior. LÄS MER

  4. 3. Aspects of Wave Interaction in Nonlinear Media

    Författare :Björn Hall; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; nonlinear Schrödinger equation; incoherent solitons; partial incoherence; nonlinear wave interaction; Gross-Pitaevskii equation; modulational instability; collective dynamics; Wigner transform; nonlinear guided waves; Bose-Einstein condensation;

    Sammanfattning : Selected aspects of various types of nonlinear wave interaction are investigated. These aspects are studied in terms of models described by Nonlinear Schrödinger equations, mainly analytically and numerically, but also experimentally. LÄS MER