Intensity calculations of the VUV and UV photoabsorption and photoionisation of CF3Cl

VUV photoabsorption in CF3X (X=Cl, Br, I) fluoro-alkanes

“…The electronic ground state valence band configuration of CF 3 Cl can be represented as (1a 1 ) 2 (1e) 4 (2a 1 ) 2 (3a 1 ) 2 (2e) 4 (4a 1 ) 2 (3e) 4 (1a 2 ) 2 (5a 1 ) 2 (5e) 4 : 1 A 1 [21,22]. The (5e) HOMO is recognised to be centred upon the chlorine lone pair (n) [21,23].…”

“…Simon et al [30] measured photoabsorption by CF 3 Cl in the energy range 6.20-7.21 eV at high pressure. Velasco et al [22] have published calculations for the photoabsorption oscillator strengths of the Rydberg states of CF 3 Cl using the molecular-adapted quantum defect orbital (MQDO) method. The electron energy loss (EEL) spectrum of CF 3 Cl has been measured between $0 and 36 eV by King and McConkey [31] using incident electrons of 500 eV and a scattering angle of $0°(so-called pseudo-optical conditions).…”

CaH Rydberg series, oscillator strengths and photoionization cross sections from Molecular Quantum Defect and Dyson Orbital theories

“…The MQDO methodology has been previously reported in several papers [31,32] and, therefore, the major points are presented briefly here. It is based on a model oneelectron Hamiltonian with a parametric potential of the form:…”

Photoionization cross sections and asymmetry parameters for ethanol. A theoretical study

“…The MQDO approach, which has been broadly used to successfully determine one-photon transition intensities involving Rydberg states, has been described in previous papers [14,23], so we shall outline here the major points.…”

“…It is thus, desired to have a method that may be able to determine cross sections for a specific state of the molecular ion. In this context, the Molecular Quantum Defect Orbital (MQDO) method has shown to be very efficient in this kind of studies [14,15].…”