相关论文: Multireference configuration interaction study of …
Aims. Photodissociation by UV light is an important destruction mechanism for CO in many astrophysical environments, ranging from interstellar clouds to protoplanetary disks. The aim of this work is to gain a better understanding of the…
Processes that break molecular bonds are typically observed with molecules occupying a mixture of quantum states and successfully described with quasiclassical models, while a few studies have explored the distinctly quantum mechanical…
Accurate photodissociation cross sections have been obtained for the A-X electronic transition of HeH+ using ab initio potential curves and dipole transition moments. Partial cross sections have been evaluated for all rotational transitions…
The $A^1\Sigma^+_u$ - $X^1\Sigma^+_g$ UV spectrum of Mg$_2$ has been investigated with high resolution employing Fourier-transform spectroscopy and laser excitation. Computer simulation and fit of line positions to the overlapping…
Molecular predissociation is the spontaneous, nonradiative bond breaking process that can occur upon excitation. In the context of laser cooling, predissociation is an unwanted consequence of molecular structure that limits the ability to…
Molecular nitrogen is one of the key species in the chemistry of interstellar clouds and protoplanetary disks and the partitioning of nitrogen between N and N2 controls the formation of more complex prebiotic nitrogen-containing species.…
Accurate \textit{ab initio} potential energy surfaces are essential to understand and predict collisional outcomes in ultracold molecular systems. In this study, we explore the intermolecular interactions between two laser-cooled CaF…
Electronic spectra of C$_6$H are measured in the $18\,950-21\,100$ cm$^{-1}$ domain using cavity ring-down spectroscopy of a supersonically expanding hydrocarbon plasma. In total, 19 (sub)bands of C$_6$H are presented, all probing the…
The system of CH$_3$I adsorbed on submonolayer, monolayer and multilayer thin films of D$_2$O on Cu(110) has been studied by measuring the time-of-flight (TOF) distributions of the desorbing CH$_3$ fragments after photodissociation using…
Adiabatic potential energy curves of the $^1\Sigma^+$ and $^1\Pi$ states of the LiH molecule have been calculated. They correlate asymptotically to atomic states, like 2s+1s, 2p+1s, 3s+1s, 3p+1s, 3d+1s, 4s+1s, 4p+1s and 4d+1s. Very good…
The spectrum of dicarbon (C2) is important in astrophysics and for spectroscopic studies of plasmas and flames. The C2 spectrum is characterized by many band systems with new ones still being actively identified; astronomical observations…
Radiative association processes leading to the formation of AgH in cold astrophysical environments are investigated for the first time using full quantum scattering theory. High accuracy potential energy curves and transition dipole moments…
Photon initiated chemistry, \textit{i.e.} the interaction of light with chemical species, is a key factor in the evolution of the atmosphere of exoplanets. For planets orbiting stars in UV-rich environments, photodissociation induced by…
An ab initio simulation of strong-field photodissociation of diatomic molecules was developed, inspired by recent dissociation experiments of F2-. The transition between electronic states was modeled, including the laser pulse and…
We discuss the theory of coupled ionization--dissociation fronts produced when molecular clouds are exposed to $\lambda < 1110$\AA\ radiation from hot stars. A steady, composite structure is developed, which generally includes an ionized…
The latest molecular data - potential energy curves and Rydberg$/$valence interactions - characterizing the super-excited electronic states of CO are reviewed, in order to provide inputs for the study of their fragmentation dynamics.…
We present spectroscopic observations obtained with the infrared Spitzer Space Telescope, which provide insight into the H$_2$ physics and gas energetics in photodissociation Regions (PDRs) of low to moderate far-ultraviolet (FUV) fields…
The formation of $\mbox{O}_2$ by radiative association and by inverse predissociation of ground state oxygen atoms is studied using quantum-mechanical methods. Cross sections, emission spectra, and rate coefficients are presented and…
We illustrate some of the difficulties that may be encountered when computing photodissociation and radiative association cross sections from the same time-dependent approach based on wavepacket propagation. The total and partial…
Two-photon UV-photolysis of hydrogen sulfide molecules is applied to produce hydrogen molecules in highly excited vibrational levels in the \X\ electronic ground state, up to the dissociation energy and into the quasibound region.…