Collision-induced conformational changes in glycine

We present quantum dynamical calculations on the conformational changes of glycine in collisions with the He, Ne, and Ar rare-gas atoms. For two conformer interconversion processes (III-->I and IV-->I), we find that the probability of interconversion is dependent on several factors, including the energy of the collision, the angle at which the colliding atom approaches the glycine molecule, and the strength of the glycine-atom interaction. Furthermore, we show that attractive interactions between the colliding atom and the glycine molecule catalyze conformer interconversion at low collision energies. In previous infrared spectroscopy studies of glycine trapped in rare-gas matrices and helium clusters, conformer III has been consistently observed, but conformer IV has yet to be conclusively detected. Because of the calculated thermodynamic stability of conformer IV, its elusiveness has been attributed to the IV-->I conformer interconversion process. However, our calculations present little indication that IV-->I interconversion occurs more readily than III-->I interconversion. Although we cannot determine whether conformer IV interconverts during experimental Ne- and Ar-matrix depositions, our evidence suggests that the conformer should be present in helium droplets. Anharmonic vibrational frequency calculations illustrate that previous efforts to detect conformer IV may have been hindered by the overlap of its IR-absorption bands with those of other conformers. We propose that the redshifted symmetric –CH2 stretch of conformer IV provides a means for its conclusive experimental detection

New Challenges For Wind Shock Models: The Chandra Spectrum Of The Hot Star Delta Orionis

The Chandra spectrum of delta Ori A shows emission lines from hydrogen- and helium-like states of Si, Mg, Ne, and O, along with N VII Lyalpha and lines from ions in the range Fe XVII-Fe XXI In contrast to the broad lines seen in zeta Pup and zeta Ori (850 +/- 40 and 1000 +/- 240 km s(-1) half-width at half-maximum [HWHM], respectively), these lines are broadened to only 430 +/- 60 km s(-1) HWHM. This is much lower than the measured wind terminal velocity of 2000 km s(-1). The forbidden, intercombination, and resonance (fir) lines from He-like ions indicate that the majority of the X-ray line emission does not originate at the base of the wind, in agreement with the standard wind shock models for these objects. However, in that model the X-ray emission is distributed throughout an expanding, X-ray-absorbing wind, and it is therefore surprising that the emission lines appear relatively narrow, unshifted, and symmetric. We compare the observed line profiles to recent detailed models for X-ray line pro le generation in hot stars, but none of them offers a fully satisfactory explanation for the observed line profiles