X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach

• The one-photon absorption cross sections of molecular systems have been determined in the high-energy region from the imaginary part of the electric dipole polarizability tensor. In contrast to commonly adopted state-specific methodologies, the complex polarization propagator approach does not require explicit consideration of the excited states and it is open-ended towards multiphoton absorption. It is shown that the electronic relaxation in the core-hole state is well accounted for in the present approach with use of standard density-functional based electronic structure methods. Sample calculations are presented of the K -edge x-ray absorption spectra for H2 O, CO, C4 H4 N, and C6 H6.

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

Absorption spectroscopy

Electronic structure

Polarization

Probability density function

Relaxation processes

X ray spectroscopy

Electronic relaxation

Molecular systems

Photon absorption

Polarizability

Photons

NATURAL SCIENCES

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