Related papers: Predissociation dynamics of the hydroxyl radical (…
Photodissociation is one of the main destruction pathways for dicarbon (C$_{2}$) in astronomical environments such as diffuse interstellar clouds, yet the accuracy of modern astrochemical models is limited by a lack of accurate…
The hydroxyl radical, OH, is an important component of many natural and technological plasmas but there is little available information on processes involving its collisions with low-energy electrons. Low-energy electron collisions with OH…
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…
Accurate photodissociation cross sections have been computed for transitions from the X $^1\Sigma^+$ ground electronic state of CS to six low-lying excited electronic states. New ab initio potential curves and transition dipole moment…
We discuss the role of the geometrical phase in predissociation dynamics of vibrational states near a conical intersection of two electronic potential surfaces of a D_{3h} molecule. For quantitative description of the predissociation driven…
We study the rotational predissociation of atom - molecule complexes with very small binding energy. Such complexes can be produced by Feshbach resonance association of ultracold molecules with ultracold atoms. Numerical calculations of the…
This paper opens a series in which the photochemistry of the two lowest $\pi\sigma^*$ states of pyrrole and their interaction with each other and with the ground electronic state $\tilde{X}$ are studied using ab initio quantum mechanics.…
Photodissociation cross sections for the SH$^+$ radical are computed from all rovibrational (RV) levels of the ground electronic state X$~^3\Sigma^-$ for wavelengths from threshold to 500~\AA. The five electronic transitions, $2~ ^3\Sigma^-…
A new line list for AlH is produced. The WYLLoT line list spans two electronic states $X\,{}^1\Sigma^+$ and $A\,{}^1\Pi$. A diabatic model is used to model the shallow potential energy curve of the $A\,{}^1\Pi$ state, which has a strong…
Following the first principles the elements of the analytic theory of potential curves for diatomic molecules (diatomics) are presented. It is based on matching the perturbation theory at small internuclear distances $R$ and multipole…
Previously-determined empirical energy levels are used to construct a rovibronic model for the $\mathrm{X}\,^4\Sigma^-$, $\mathrm{A}'\,^4\Phi$, $\mathrm{A}\,^4\Pi$, $\mathrm{B}\,^4\Pi$, $\mathrm{C}\,^4\Sigma^-$, $\mathrm{D}\,^4\Delta$,…
Context. Radical chemical reactions on cosmic dust grains play a crucial role in forming various chemical species. Among different radicals, the hydroxyl (OH) is one of the most important ones, with a rather specific chemistry. Aims. The…
Molecular hydrogen ions in weakly bound states close to the first dissociation threshold are attractive quantum sensors for measuring the proton-to-electron mass ratio and hyperfine-induced ortho-para mixing. The experimental accuracy of…
We present 50-210 um spectral scans of 30 Class 0/I protostellar sources, obtained with Herschel-PACS, and 0.5-1000 um SEDs, as part of the Dust, Ice, and Gas in Time (DIGIT) Key Program. Some sources exhibit up to 75 H2O lines ranging in…
The fragmentation dynamics of predissociative SO2(C1B2) is investigated on an accurate adiabatic potential energy surface (PES) determined from high level ab initio data. This singlet PES features non-C2v equilibrium geometries for SO2,…
Absorption spectra of HD have been recorded in the wavelength range of 75 to 90 nm at 100 K using the vacuum ultraviolet Fourier transform spectrometer at the Synchrotron SOLEIL. The present wavelength resolution represents an order of…
Relativistic, quantum electrodynamics, as well as non-adiabatic corrections and couplings, are computed for the b $^3\Pi_\mathrm{g}$ and c $^3\Sigma_\mathrm{g}^+$ electronic states of the helium dimer. The underlying Born-Oppenheimer…
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…
Employing two state-of-the-art methods, multiconfiguration Dirac--Hartree--Fock and second-order many-body perturbation theory, the excitation energies and lifetimes for the lowest 200 states of the $2s^2 2p^4$, $2s 2p^5$, $2p^6$, $2s^2…
Accurate line lists for the carbon dimer, C$_2$, are presented. These line lists cover rovibronic transitions between the eight lowest electronic states: $X\,{}^{1}\Sigma_{g}^{+}$, $a\,{}^{3}\Pi_{u}$, $A\,{}^{1}\Pi_{u}$,…