Electronic Spectroscopy of [FePAH]+ Complexes in the Region of the Diffuse Interstellar Bands: Multireference Wave Function Studies on [FeC6H6]+

2015 ◽  
Vol 119 (23) ◽  
pp. 6123-6130 ◽  
Author(s):  
Mathieu Lanza ◽  
Aude Simon ◽  
Nadia Ben Amor
2021 ◽  
Vol 913 (2) ◽  
pp. 136
Author(s):  
Miriam Meyer ◽  
Paul Martini ◽  
Arne Schiller ◽  
Fabio Zappa ◽  
Serge A. Krasnokutski ◽  
...  

2015 ◽  
Vol 11 (T29A) ◽  
pp. 137-152
Author(s):  
Steven R. Federman ◽  
Peter F. Bernath ◽  
Holger S.P. Müller

The current report covers the period from the second half of 2011 to late 2014. It is divided into three areas covering rotational, vibrational, and electronic spectroscopy. A signifcant amount of experimental and theoretical work has been accomplished over the past three years, leading to the development and expansion of a number of databases whose links are provided below. Two notable publications have appeared recently: An issue of The Journal of Physical Chemistry A in 2013 honoring the many contributions of Takeshi Oka (J. Phys. Chem. A, 117, pp. 9305-10143); and IAU Symposium 297 on Diffuse Interstellar Bands (Cami & Cox 2014). A number of the relevant papers from these volumes are cited in what follows. Related research on collisions, reactions on grain surfaces, and astrochemistry are not included here.


2004 ◽  
Vol 82 (6) ◽  
pp. 848-853 ◽  
Author(s):  
Mitsunori Araki ◽  
Pawel Cias ◽  
Alexey Denisov ◽  
Jan Fulara ◽  
John P Maier

The electronic spectrum of a nonlinear carbon chain radical C4H4+ was observed after mass-selective deposition in a 6 K neon matrix. The corresponding gas-phase spectra of C4H4+ and C4D4+ have been observed in the 512 to 513 nm region and at 710 nm for C8H4+. These were detected in direct absorption by cavity ringdown spectroscopy through a supersonic planar discharge. The electronic transition energies of these nonlinear carbon chain radicals correlate well with those of the polyacetylene cations HCnH+ (n = 4, 6, 8). The observed profiles are reproduced with rotational constants obtained by ab initio geometry optimizations and extrapolation between the ground and excited electronic states. Key words: nonlinear carbon chain, carbon cation, electronic transition, diffuse interstellar bands, molecular structure.


2013 ◽  
Vol 9 (S297) ◽  
pp. 265-275
Author(s):  
F. Huisken ◽  
G. Rouillé ◽  
M. Steglich ◽  
Y. Carpentier ◽  
C. Jäger ◽  
...  

AbstractThe electronic spectroscopy of various polycyclic aromatic hydrocarbon (PAH) molecules has been studied in the laboratory at low temperatures using both molecular beam and matrix isolation spectroscopy techniques. While molecular beam spectra can be readily compared to astronomical observations, the band positions measured in Ne and Ar matrices are extrapolated to obtain rather good estimates for the same transitions in the gas phase. Absolute absorption cross sections are determined for gas-phase and matrix spectra by comparing them with calibrated solution spectra. All laboratory results are analyzed and discussed in view of the role that PAHs can play as carriers of the diffuse interstellar bands (DIBs). Our studies suggest that regular neutral PAHs are not responsible for any of the known strong DIBs.


Author(s):  
Peter Rez

In high resolution microscopy the image amplitude is given by the convolution of the specimen exit surface wave function and the microscope objective lens transfer function. This is usually done by multiplying the wave function and the transfer function in reciprocal space and integrating over the effective aperture. For very thin specimens the scattering can be represented by a weak phase object and the amplitude observed in the image plane is1where fe (Θ) is the electron scattering factor, r is a postition variable, Θ a scattering angle and x(Θ) the lens transfer function. x(Θ) is given by2where Cs is the objective lens spherical aberration coefficient, the wavelength, and f the defocus.We shall consider one dimensional scattering that might arise from a cross sectional specimen containing disordered planes of a heavy element stacked in a regular sequence among planes of lighter elements. In a direction parallel to the disordered planes there will be a continuous distribution of scattering angle.


Author(s):  
D.E. Jesson ◽  
S. J. Pennycook

It is well known that conventional atomic resolution electron microscopy is a coherent imaging process best interpreted in reciprocal space using contrast transfer function theory. This is because the equivalent real space interpretation involving a convolution between the exit face wave function and the instrumental response is difficult to visualize. Furthermore, the crystal wave function is not simply related to the projected crystal potential, except under a very restrictive set of experimental conditions, making image simulation an essential part of image interpretation. In this paper we present a different conceptual approach to the atomic imaging of crystals based on incoherent imaging theory. Using a real-space analysis of electron scattering to a high-angle annular detector, it is shown how the STEM imaging process can be partitioned into components parallel and perpendicular to the relevant low index zone-axis.It has become customary to describe STEM imaging using the analytical treatment developed by Cowley. However, the convenient assumption of a phase object (which neglects the curvature of the Ewald sphere) fails rapidly for large scattering angles, even in very thin crystals. Thus, to avoid unpredictive numerical solutions, it would seem more appropriate to apply pseudo-kinematic theory to the treatment of the weak high angle signal. Diffraction to medium order zero-layer reflections is most important compared with thermal diffuse scattering in very thin crystals (<5nm). The electron wave function ψ(R,z) at a depth z and transverse coordinate R due to a phase aberrated surface probe function P(R-RO) located at RO is then well described by the channeling approximation;


Author(s):  
І. І. Гайсак ◽  
В. І. Жаба

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