相关论文: Multireference configuration interaction study of …
Photodissociation by ultraviolet radiation is the key destruction pathway for CS in photon-dominated regions, such as diffuse clouds. However, the large uncertainties of photodissociation cross sections and rates of CS, resulting from a…
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…
This work presents a perturbative calculation methodology for evaluating the energy shifts and broadening of vibrational energy levels, caused by interactions between bound and unbound dissociative electronic states. The method is validated…
The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to…
Astronomical observations have shown that small carbonaceous molecules can persist in interstellar clouds exposed to intense ultraviolet radiation. Current astrochemical models lack quantitative information on photodissociation rates in…
CH$_3^+$, a cornerstone intermediate in interstellar chemistry, has recently been detected for the first time by the James Webb Space Telescope. The photodissociation of this ion is studied here. Accurate explicitly correlated…
Multi-reference configuration interaction (MRCI) potential energy curves (PECs) and spin-orbit couplings for the X $^2\Pi$, A $^2 \Sigma^+$, 1 $^2 \Sigma^-$, 1 $^4 \Sigma^-$, and 1 $^4 \Pi$ states of OH are computed and refined against…
We have performed a combined experimental and theoretical study of the photodissociation cross section of the molecular ion DyCl$^+$. The photodissociation cross section for the photon energy range 35,500 cm$^{-1}$ to 47,500 cm$^{-1}$ is…
Radiative association cross sections and rates are computed, using a quantum approach, for the formation of C$_2$ molecules (dicarbon) during the collision of two ground state C($^3$P) atoms. We find that transitions originating in the…
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, $2~ ^3\Sigma^-…
We report on the first observation of the photofragmentation dynamics of SF$_2^+$. With the aid of state-of-the-art ab initio calculations on the low-lying excited cationic states of SF$_2^+$ performed by Lee et al. [J. Chem. Phys. 125,…
The photodissociation dynamics of N$_3^+$ excited from its $^3 \Sigma_{\rm g}^{-}$ ground to the first excited singlet and triplet states is investigated. Three dimensional potential energy surfaces for the $^1$A$'$, $^1$A$''$, and $^3$A$'$…
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.…
Experiments are conducted to investigate the role of the avoided crossing seam in the photodissociation of H$_3^+$. Three-dimensional imaging of dissociation products is used to determine the kinetic energy release and branching ratio among…
The opacity due to photodissociation of 24MgH is investigated in the atmospheres of cool stars. The lowest two electronic transitions A 2Pi -- X 2Sigma+ and B' 2Sigma+ -- X 2 Sigma+ are considered where the cross sections for the latter…
We analyzed archival spectra acquired with the Hubble Space Telescope for a study of interstellar C2. Absorption from the electronic transitions, D ^1Sigma^+_u -- X ^1Sigma^+_g (0,0) as well as F ^1Pi_u -- X ^1Sigma^+_g (0,0) and (1,0), was…
We present three-dimensional astrochemical simulations and synthetic observations of magnetised, turbulent, self-gravitating molecular clouds. We explore various galactic interstellar medium environments, including cosmic-ray ionization…
A new collection of photodissociation and photoionisation cross sections for 102 atoms and molecules of astrochemical interest has been assembled, along with a brief review of the basic processes involved. These have been used to calculate…
We report a systematic study of the C(2)$^1\Pi_u$ electronic state in rubidium dimer, observed in polarization labelling spectroscopy experiment through the C $\leftarrow$ X$^{1}\Sigma^{+}_{g}$ transitions recorded under rotational…
One of the processes controlling the interstellar CO abundance and the ratio of its isotopologues is photodissociation. Accurate oscillator strengths and predissociation rates for Rydberg transitions are needed for modeling this process. We…