Structure and fragmentation of doubly ionized HNCS.

Double ionization spectra of isothiocyanic acid (HNCS) have been measured using multi-electron and multi-ion coincidence techniques combined with high-level theoretical calculations. The adiabatic double ionization energy of HNCS is found at 27.1 ± 0.

Finite-Temperature Correlation Functions Obtained from Combined Real- and Imaginary-Time Propagation of Variational Thawed Gaussian Wavepackets.

We apply the so-called variational Gaussian wavepacket approximation (VGA) for conducting both real- and imaginary-time dynamics to calculate thermal correlation functions. By considering strongly anharmonic systems, such as a quartic potential and a double-well potential at high and low temperatures, it is shown that this method is partially able to account for tunneling. This is contrary to other popular many-body methods, such as ring polymer molecular dynamics and the classical Wigner method, which fail in this respect.

Stimulated radiative association of sodium and chlorine atoms and their ions in a coupled channel treatment.

In an extension of previous work (Šimsová , , 2022, , 25250), we study stimulated radiative association of sodium chloride (NaCl) in an environment with a black body radiation. Colliding neutral (Na and Cl) and ionic (Na and Cl) fragments are considered. The coupling between the diabatic ionic and neutral channels is accounted for.

Bacteria in the healthy equine vagina during the estrous cycle.

An understanding of the normal bacterial microbiota of any organ is essential to provide the background to conditions and interventions that might cause the microbiota to change. In the vagina of the mare, a change of bacterial microbiota could be induced by introduction of semen, treatment with antibiotics, discharge from an unhealthy uterus etc. Previous studies on equine vaginal bacteria are not all conducted in the same way and results are not altogether consistent.

Doubly ionized OCS bond rearrangement upon fragmentation - experiment and theory.

The dissociation of OCS ions formed by photoionization of the neutral molecule at 40.81 eV is examined using threefold and fourfold electron-ion coincidence spectroscopy combined with high level quantum chemical calculations on isomeric structures and their potential energy surfaces. The dominant dissociation channel of [OCS] is charge separation forming CO + S ion pairs, found here to be formed with low intensity at a lower-energy onset and with a correspondingly smaller kinetic energy release than in the more intense higher energy channel previously reported.

Symmetry breaking in core-valence double ionisation of allene.

Conventional electron spectroscopy is an established one-electron-at-the-time method for revealing the electronic structure and dynamics of either valence or inner shell ionized systems. By combining an electron-electron coincidence technique with the use of soft X-radiation we have measured a double ionisation spectrum of the allene molecule in which one electron is removed from a C1s core orbital and one from a valence orbital, well beyond Siegbahns Electron-Spectroscopy-for-Chemical-Analysis method. This core-valence double ionisation spectrum shows the effect of symmetry breaking in an extraordinary way, when the core electron is ejected from one of the two outer carbon atoms.

Investigation into Propolis Components Responsible for Inducing Skin Allergy: Air Oxidation of Caffeic Acid and Its Esters Contribute to Hapten Formation.

Propolis is a resin-like material produced by bees from the buds of poplar and cone-bearing trees and is used in beehive construction. Propolis is a common additive in various biocosmetics and health-related products, despite the fact that it is a well-known cause of contact allergy. Caffeic acid and its esters have been the primary suspects behind the sensitization potency of propolis-induced contact allergy.

Cardiac output affects the response to pulsed inhaled nitric oxide in mechanically ventilated anesthetized ponies determined by CT angiography of the lung.

Objective: To measure changes in regional lung perfusion using CT angiography in mechanically ventilated, anesthetized ponies administered pulsed inhaled nitric oxide (PiNO) during hypotension and normotension.

Animals: 6 ponies for anesthetic 1 and 5 ponies for anesthetic 2.

Procedures: Ponies were anesthetized on 2 separate occasions, mechanically ventilated, and placed in dorsal recumbency within the CT gantry.

Abiotic molecular oxygen production-Ionic pathway from sulfur dioxide.

Molecular oxygen, O, is vital to life on Earth and possibly also on exoplanets. Although the biogenic processes leading to its accumulation in Earth's atmosphere are well understood, its abiotic origin is still not fully established. Here, we report combined experimental and theoretical evidence for electronic state-selective production of O from SO, a chemical constituent of many planetary atmospheres and one that played an important part on Earth in the Great Oxidation Event.

Quantum chemical study of the reaction paths and kinetics of acetaldehyde formation on a methanol-water ice model.

Acetaldehyde (CHCHO) is ubiquitous in interstellar space and is important for astrochemistry as it can contribute to the formation of amino acids through reaction with nitrogen containing chemical species. Quantum chemical and reaction kinetics studies are reported for acetaldehyde formation from the chemical reaction of C(P) with a methanol molecule adsorbed at the eighth position of a cubic water cluster. We present extensive quantum chemical calculations for total spin = 1 and = 0.

A theoretical study on spontaneous dipole orientation in ice structures.

Spontaneous dipole orientation is studied for a set of simulated porous ASW ice films on a substrate held at temperatures ranging from 10 K to 140 K. It is found that the water dipoles in the films obtained at the lower temperatures are oriented such that a negative electric field with a magnitude of 10-10 V m is obtained. The magnitude of the field increases approximately linearly with height above the substrate, akin to experimental observations, although the magnitude of our field increases faster.

Concentration of carprofen in the milk of lactating bitches after cesarean section and during inflammatory conditions.

Pain treatment of lactating bitches is a clinically relevant, but complicated issue. Published scientific studies regarding the excretion of drugs in canine milk are scarce. When considering the risk of side effects in their offspring, lactating bitches have traditionally received very restricted analgesic and anti-inflammatory therapy.

Correction: Rydén et al. Physiological and Clinical Responses in Pigs in Relation to Plasma Concentrations during Anesthesia with Dexmedetomidine, Tiletamine, Zolazepam, and Butorphanol. 2021, , 1482.

[...

Effects of pulsed inhaled nitric oxide delivery on the distribution of pulmonary perfusion in spontaneously breathing and mechanically ventilated anesthetized ponies.

Objective: To measure changes in pulmonary perfusion during pulsed inhaled nitric oxide (PiNO) delivery in anesthetized, spontaneously breathing and mechanically ventilated ponies positioned in dorsal recumbency.

Animals: 6 adult ponies.

Procedures: Ponies were anesthetized, positioned in dorsal recumbency in a CT gantry, and allowed to breathe spontaneously.

Development of a method to measure regional perfusion of the lung in anesthetized ponies using computed tomography angiography and the maximum slope model.

Objective: To develop a method based on CT angiography and the maximum slope model (MSM) to measure regional lung perfusion in anesthetized ponies.

Animals: 6 ponies.

Procedures: Anesthetized ponies were positioned in dorsal recumbency in the CT gantry.

Contact allergy to haptens in the Swedish baseline series: Results from the Swedish Patch Test Register (2010 to 2017).

Background: Allergic contact dermatitis has considerable public health impact and causative haptens vary over time.

Objectives: To report the prevalence of contact allergy to allergens in the Swedish baseline series 2010 to 2017, as registered in the Swedish Patch Test Register.

Methods: Results and demographic information for patients tested with the Swedish baseline series in 2010 to 2017 were analysed.

Unimolecular Double Photoionization-Induced Processes in Iron Pentacarbonyl.

The dissociations of nascent Fe(CO) ions created by 40.81 eV photoionization of iron pentacarbonyl have been examined using threefold and fourfold electron-ion coincidence measurements. The energies and forms of the ions have been explored by high-level calculations, revealing several new structures.

Patch Testing with Propolis of Different Geographical Origins in a Baseline Series.

The chemical composition of propolis varies with geographical origin; however, it is not known whether this affects the frequency of contact allergy to propolis. In order to study the frequency of contact allergy to propolis of different geographical origins and concomitant reactions, 1,470 consecutive patients with dermatitis from Denmark, Lithuania and Spain were patch tested with propolis from China, Lithuania, North America and Sweden, and with a baseline series. Patch test reactions to any type of propolis ranged from 1.

A Divergence-Free Wigner Transform of the Boltzmann Operator Based on an Effective Frequency Theory.

The centroid effective frequency representation of path integrals as developed by Feynman and Kleinert was originally aimed at calculating partition functions and related quantities in the canonical ensemble. In its path integral formulation, only paths were relevant. This formulation has been used by the present authors in order to calculate the many-body Wigner function of the Boltzmann operator, which includes also open paths.

State selective fragmentation of doubly ionized sulphur dioxide.

Using multi-electron-ion coincidence measurements combined with high level calculations, we show that double ionisation of SO at 40.81 eV can be state selective. It leads to high energy products, in good yield, via a newly identified mechanism, which is likely to apply widely to multiple ionisation by almost all impact processes.

Comparison of two injectable anaesthetic techniques on induction and subsequent anaesthesia in pigs.

Pig experiments often require anaesthesia, and a rapid stress-free induction is desired. Induction drugs may alter the subsequent anaesthesia. Therefore, the aim of the present study was to compare, in pigs, the effects of two different injectable anaesthetic techniques on the induction and on the physiological variables in a subsequent eight hours of total intravenous anaesthesia (TIVA).

Physiological and Clinical Responses in Pigs in Relation to Plasma Concentrations during Anesthesia with Dexmedetomidine, Tiletamine, Zolazepam, and Butorphanol.

Reliable protocols for short-term anesthetics are essential to safeguard animal welfare during medical investigations. The aim of the study was to assess the adequacy and reliability of an anesthetic protocol and to evaluate physiological and clinical responses, in relation to the drug plasma concentrations, for pigs undergoing short-term anesthesia. A second aim was to see whether an intravenous dosage could prolong the anesthesia.

Classical Wigner model based on a Feynman path integral open polymer.

The classical Wigner model is one way to approximate the quantum dynamics of atomic nuclei. Here, a new method is presented for sampling the initial quantum mechanical distribution that is required in the classical Wigner model. The new method is tested for the position, position-squared, momentum, and momentum-squared autocorrelation functions for a one-dimensional quartic oscillator and double well potential as well as a quartic oscillator coupled to harmonic baths of different sizes.