Normativity without dualism: Connecting the dots between natural and social sciences

The normative phenomenon is ubiquitous in human interactions, emerging in a wide range of fields studied by social science and considered as one of the essential traits of human’s way of life. The modern subjectivist tradition of social science has been based on a model in which elements like self, freedom and reason play the most relevant roles in explaining normativity by connecting beliefs to behaviors by means of motives that are non-reducible to preferences, desires or impulses. In this paper I will discuss normativity in general in order to turn into normativity as it is conceived in social science and then with a focus on normativity based on reasons. I will argue in favor of a naturalistic approach to normativity by means of a defense of a concept of will, which can provide a bridge between social and natural science, rather than giving further reason to sustain a dualistic approach to them. Moreover, I will claim that mental qualities usually alleged to be essential for assigning personality, agency, and moral responsibility, such as rationality, self-consciousness, and freedom, are neither sufficient nor necessary for a naturalistic characterization of moral agents, or for explaining normativity in human evaluative practices

Core excitation in Ozone localized to one of two symmetry-equivalent chemical bonds - molecular alignment through vibronic coupling

Core excitation from terminal oxygen O$_T$ in O$_3$ is shown to be an excitation from a localized core orbital to a localized valence orbital. The valence orbital is localized to one of the two equivalent chemical bonds. We experimentally demonstrate this with the Auger Doppler effect which is observable when O$_3$ is core-excited to the highly dissociative O$_{T}$1s$^{-1}$7a$_1^1$ state. Auger electrons emitted from the atomic oxygen fragment carry information about the molecular orientation relative to the electromagnetic field vector at the moment of excitation. The data together with analytical functions for the electron-peak profiles give clear evidence that the preferred molecular orientation for excitation only depends on the orientation of one bond, not on the total molecular orientation. The localization of the valence orbital "7a$_1$" is caused by mixing of the valence orbital "5b$_2$" through vibronic coupling of anti-symmetric stretching mode with b$_2$-symmetry. To the best of our knowledge, it is the first discussion of the localization of a core excitation of O$_3$. This result explains the success of the widely used assumption of localized core excitation in adsorbates and large molecules

Photoabsorption and photoionization studies of the amino acid proline in the VUV region

Ionic fragmentation of the sublimated amino acid DL-proline has been studied using time-of-flight mass spectrometry and synchrotron radiation. Total ion yield and mass spectra were recorded in the 13 to 21.6 eV energy range. Partial ion yields have been calculated for the produced fragments and the results analyzed in a comparative way. Mass spectrum of proline previously obtained at 21.21 eV using photons from a discharge lamp (He I), was used as reference in the comparison to the synchrotron radiation based spectra. The loss of the COOH fragment represents the most probable dissociation pathway following the photoionization of DL-proline in the valence region. These are the first results of total and partial ion yields spectra for this molecule in its gas phase in the valence region using time-of-flight spectrometry

Experiences with the narrow gap undulator at MAX-lab

An undulator with short poles (period 24 mm) and extremely narrow gap (magnet gap 7.7 mm) using a squeezable vacuum chamber has been installed and is in operation at the MAX-lab 550 MeV storage ring. The device operates with a vacuum chamber aperture down to 6.2 mm. The behaviour of the storage ring concerning lifetime, emittance, tune shift and closed orbit is well described by conventional models. We present here the design of the device, the influence on the storage ring and the spectral characteristics, as well as comparison with expected theoretical results and an overview of the activities at the beam line

Theoretical and Experimental Study of Valence Photoelectron Spectrum of d,l-Alanine Amino Acid

In this work, the He–I (21.218 eV) photoelectron spectrum of d,l-alanine in the gas phase is revisited experimentally and theoretically. To support the experiment, the high level ab initio calculations were used to calculate and assign the photoelectron spectra of the four most stable conformers of gaseous alanine, carefully. The symmetry adapted cluster/configuration interaction (SAC-CI) method based on single and double excitation operators (SD-R) and its more accurate version, termed general-R, was used to separately calculate the energies and intensities of the ionization bands of the l- and d-alanine conformers. The intensities of ionization bands were calculated based on the monopole approximation. Also, natural bonding orbital (NBO) calculations were employed for better spectral band assignment. The relative electronic energy, Gibbs free energy, and Boltzmann population ratio of the conformers were calculated at the experimental temperature (403 K) using several theoretical methods. The theoretical photoelectron spectrum of alanine was calculated by summing over the spectra of individual d and l conformers weighted by different population ratios. Finally, the population ratio of the four most stable conformers of alanine was estimated from the experimental photoelectron spectrum using theoretical calculations for the first time

Theoretical and Experimental Study of Valence Photoelectron Spectrum of d,l-Alanine Amino Acid

In this work, the He–I (21.218 eV) photoelectron spectrum of d,l-alanine in the gas phase is revisited experimentally and theoretically. To support the experiment, the high level ab initio calculations were used to calculate and assign the photoelectron spectra of the four most stable conformers of gaseous alanine, carefully. The symmetry adapted cluster/configuration interaction (SAC-CI) method based on single and double excitation operators (SD-R) and its more accurate version, termed general-R, was used to separately calculate the energies and intensities of the ionization bands of the l- and d-alanine conformers. The intensities of ionization bands were calculated based on the monopole approximation. Also, natural bonding orbital (NBO) calculations were employed for better spectral band assignment. The relative electronic energy, Gibbs free energy, and Boltzmann population ratio of the conformers were calculated at the experimental temperature (403 K) using several theoretical methods. The theoretical photoelectron spectrum of alanine was calculated by summing over the spectra of individual d and l conformers weighted by different population ratios. Finally, the population ratio of the four most stable conformers of alanine was estimated from the experimental photoelectron spectrum using theoretical calculations for the first time

Journal of Mathematical Chemistry

Texto completo. Acesso restrito. p. 317-330Concepts of functional analysis, namely, regular points, tangent subspaces, constraint surfaces, Lagrangian matrix restricted to the tangent subspace of a constraint surface, are presented in connection with the Hartree-Fock (HF) problem. The energy functional in LCAO approximation is considered to be a polynomial function of several variables subject to subsidiary conditions. General HF equations and instability conditions for the unrestricted Hartree- Fock (UHF) solutions are derived from this standpoint

Femtosecond fragmentation of CS2_2 after sulfur 1s ionization: interplay between Auger cascade decay, charge delocalization, and nuclear motion

We present a combined experimental and theoretical study of the fragmentation of molecular CS2 after sulfur 1s Auger cascade decay, consisting of electron–multi-ion coincidence spectra of charged fragments and theoretical simulations combining density functional theory and molecular dynamics. On the experimental side, a procedure for a complete determination of all sets of ions formed is described. For many of the fragmentation channels, we observed a higher charge in one of the sulfur atoms than the other atoms. Based on these observations and the theoretical simulations where the time scale of the nuclear motion and decay is taken into account, we propose that KLL Auger decay after the 1s core hole creation, via 2p double hole states, results in highly charged and strongly repulsive states with one localized core hole. These localized core holes are sufficiently long-lived that some will decay after fragmentation of the molecular ion, thereby efficiently impeding charge exchange between the fragments