Multidimensional transition-state theory calculations for nuclear dynamics of core-excited molecules

• We have extended the transition-state theory to describe the dynamics of core hole excitation. This allows us to interpret the abnormally bland near-edge x-ray absorption fine structure spectrum of the gas phase benzonitrile molecule at the N 1s edge. We have brought to light different paths for the two most intensive resonances, going from the linear to the bent structure. The profile of each resonance consists of two different vibrational progressions corresponding to stretching modes and a broad continuum of bending excited states.

Subject headings

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)

Keyword

auger resonant raman

x-ray-scattering

vibrational structure

photoelectron-spectroscopy

symmetry-breaking

approximation

energies

spectra

excitation

motion

Publication and Content Type

ref (subject category)

art (subject category)