Sökning: "semi-classical approximation to Kramers-Heisenberg formula"

Hittade 1 avhandling innehållade orden semi-classical approximation to Kramers-Heisenberg formula.

1. 1. Simulation of Core-Level Spectra of H-bonded Systems

   Författare :Iurii Zhovtobriukh; Lars G.M. Pettersson; Anders Nilsson; Marcus Lundberg; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; water; x-ray absorption; non-resonant x-ray emission; damped linear response theory; time-dependent density functional theory; semi-classical approximation to Kramers-Heisenberg formula; Reverse Monte-Carlo; kemisk fysik; Chemical Physics;

   Sammanfattning : The thesis consists of three related projects where attempts have been made to simulate X-Ray Absorption (XAS) spectra of water and hexagonal ice, static non-resonant X-ray Emission (XES) spectrum of water and to apply the semi-classical approximation to Kramers-Heisenberg formula (SCKH) formalism to calculate the non-resonant XES spectrum of water and methanol. The first project is devoted to an investigation of the performance of damped response theory in combination with the DFT electronic structure method (CPP-DFT) in XAS spectrum simulations of liquid water. LÄS MER