Outer-and inner-valence ionization spectra of N and CO: 2 ž / SAC-CI general-R compared with full-CI spectra

Abstract Ž . Ž . The SAC-CI symmetry-adapted-cluster configuration-interaction general-R method describes the ionization and shake-up spectra of N and CO in almost complete agreement with the full-CI results, though the computational labour of 2 Ž . the former is much smaller that that of the latter. The SAC-CI general-R method is accurate for both valence and Ž . inner-valence regions of ionization spectra, while the SAC-CI SD-R method is good for the outer-valence region, but not always so for the shake-up region. q 1998 Elsevier Science B.V

New paint and a new engine

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/94505/1/23187_ftp.pd

Molecular double core-hole electron spectroscopy for chemical analysis

We explore the potential of double core hole electron spectroscopy for chemical analysis in terms of x-ray two-photon photoelectron spectroscopy (XTPPS). The creation of deep single and double core vacancies induces significant reorganization of valence electrons. The corresponding relaxation energies and the interatomic relaxation energies are evaluated by CASSCF calculations. We propose a method how to experimentally extract these quantities by the measurement of single and double core-hole ionization potentials (IPs and DIPs). The influence of the chemical environment on these DIPs is also discussed for states with two holes at the same atomic site and states with two holes at two different atomic sites. Electron density difference between the ground and double core-hole states clearly shows the relaxations accompanying the double core-hole ionization. The effect is also compared with the sensitivity of single core hole ionization potentials (IPs) arising in single core hole electron spectroscopy. We have demonstrated the method for a representative set of small molecules LiF, BeO, BF, CO, N2, C2H2, C2H4, C2H6, CO2 and N2O. The scalar relativistic effect on IPs and on DIPs are briefly addressed.Comment: 35 pages, 6 figures. To appear in J. Chem. Phys

Excited and Ionized States of p-Benzoquinone and Its Anion Radical: SAC-CI Theoretical Study

Excited and ionized states of p-benzoquinone (p-BQ) and the ground and excited states of its anion radical were studied by the SAC (symmetry adapted cluster)/SAC-CI (configuration interaction) method. Calculated ionization energies were in good agreement with the experimental ionization spectra, and the ionization peaks up to ca. 20 eV were assigned. The lowest four ionized states were calculated to be n

Clinical relevance of impaired consciousness in accidental hypothermia: a Japanese multicenter retrospective study

[Aim] This study aimed to investigate the association between level of impaired consciousness and severe hypothermia (<28°C) and to evaluate the association between level of impaired consciousness and inhospital mortality among accidental hypothermia patients. [Methods] This was a multicenter retrospective study using the J-Point registry database, which includes data regarding patients whose core body temperature was 35.0°C or less and who were treated as accidental hypothermia in emergency departments between April 1, 2011 and March 31, 2016. We estimated adjusted odds ratios of the level of impaired consciousness for severe hypothermia less than 28°C and inhospital mortality using a logistic regression model. [Results] The study included 505 of 572 patients in the J-Point registry. Relative to mildly impaired consciousness (Glasgow Coma Scale [GCS] 13–15), the adjusted odds ratios for severe hypothermia less than 28°C were: moderate (GCS 9–12), 3.26 (95% confidence interval [CI], 1.69–6.25); and severe (GCS < 9), 4.68 (95% CI, 2.40–9.14). Relative to mildly impaired consciousness (GCS 13–15), the adjusted odds ratios for inhospital mortality were: moderate (GCS9–12), 1.65 (95% CI, 0.95–2.88); and severe (GCS < 9), 2.10 (95% CI, 1.17–3.78). [Conclusion] The level of impaired consciousness in patients with accidental hypothermia was associated with severe hypothermia and inhospital mortality

Double core-hole electron spectroscopy for open-shell molecules: theoretical perspective

We have theoretically investigated the double core-hole (DCH) states of the open-shell molecules and examined the possibility of DCH spectroscopy by means of X-ray two-photon photoelectron spectroscopy (XTPPS). Energies of many DCH states were obtained by the CASSCF calculations and the generalized intra- and interatomic relaxation energies were evaluated. We show that XTPPS can extract these quantities by the measurement of single and double core-hole ionization potentials. We discuss the influence of chemical environment on the DCH states with two holes at the same atomic site and at two different atomic sites.Comment: 17 pages. To appear in Chem.Phys.Let