Thermodynamic Properties and Anharmonic Effects in XAFS Based on Anharmonic Correlated Debye Model Debye–Waller Factors

Anharmonic Algebraic Model of Thermodynamic Properties of Diatomic Molecules

An algebraic model based on Lie-algebraic techniques is applied to the analysis of thermodynamic vibrational properties of diatomic molecules. The local anharmonic effects are described by a Morse-like potential and corresponding anharmonic bosons associated with the U(2) algebra. A vibrational high temperature partition function and the related thermodynamic functions are derived in terms of t...

Including anharmonic and Duschinsky effects

CASSCF/MRCI/aug-cc-pVQZ~no g! and RCCSD~T!/aug-cc-pVQZ potential energy functions were reported for the à B1 and X̃ A1 states of CF2 , respectively. Vibrational wave functions of the symmetric stretching and bending modes of the two states of CF2 were obtained in variational calculations, employing Watson’s Hamiltonian for a nonlinear molecule and anharmonic vibrational wave functions expressed ...

Anharmonic effects on charge and orbital order.

Anharmonic interference effects in potassium

The contributions to the dynamic form factor S(Q, U) arising from interference between its one-phonon and multiphonon parts have been observed in the scattering of neutrons from potassium. Interference makes two qualitatively distinct contributions to S(Q, U). One is approximately proportional to the one-phonon part, S,(Q, U), and as a result contributes scattering intensity largely within the ...

Quantum anharmonic oscillator and its statistical properties

The simple quantum harmonic oscillator is an excellent model of many physical systems, e.g. electromagnetic field. The excitation particles or quanta of the electromagnetic field are called photons [1, 2] Moreover it applies for systems of atoms (ions, nuclei) in ideal crystals interacting via harmonic attractive force, etc. In the latter case the elementary excitation particles of vibrations o...