Related papers: ExoMol molecular line lists XIX: high accuracy com…
We present the first fully ab initio calculations of collision-induced broadening and shift of spectral lines in antiprotonic helium ($\bar{p}$He$^{+}$) perturbed by atomic helium. To overcome critical limitations of previous studies, we…
The Diep and Johnson (DJ) H$_2$-H$_2$ potential energy surface (PES) obtained from the first principles [P. Diep, K. Johnson, J. Chem. Phys. 113, 3480 (2000); 114, 222 (2000)], has been adjusted through appropriate rotation of the…
The ability to efficiently evolve hydrogen via electrocatalysis at low overpotentials holds tremendous promise for clean energy. Hydrogen evolution reaction (HER) can be easily achieved from water if a voltage above the thermodynamic…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
We present the ExoPhoto database (https://exomol.com/exophoto/), an extension of the ExoMol database, specifically developed to address the growing need for high-accuracy, temperature-dependent photodissociation cross section data towards…
We consider the excitation of water in the Photon Dominated Region (PDR). With the use of a three-dimensional escape probability method we compute the level populations of ortho- and para-H_2O up to 350 K (i.e., 8 levels), as well as line…
Water shows anomalous properties that are enhanced upon supercooling. The unusual behavior is observed in both H$_2$O and D$_2$O, however with different temperature dependences for the two isotopes. It is often noted that comparing the…
Absorption lines from water, methane and carbon monoxide are detected in the atmosphere of exoplanet HR8799b. A medium-resolution spectrum presented here shows well-resolved and easily identified spectral features from all three molecules…
The interaction potential energy surface (PES) of He-H2 is of great importance for quantum chemistry, as the simplest test case for interactions between a molecule and a closed-shell atom. It is also required for a detailed understanding of…
Molecular line-transition lists are an essential ingredient for radiative-transfer calculations. With recent databases now surpassing the billion-lines mark, handling them has become computationally prohibitive, due to both the required…
The paper presents a simplified formula to determine an electron temperature, Te(He I), for planetary nebulae (PNe) using the He I 7281/6678 line flux ratio. In our previous studies of Te(He I) (Zhang et al. 2005), we used the He I line…
Large scale spectral maps of star forming regions enable the comparative study of the gas excitation around an ensemble of sources at a common frame of reference, providing direct insights in the multitude of processes involved. In this…
We present an exhaustive study of more than 250 ab initio potential energy surfaces (PESs) of the model dipeptide HCO-L-Ala-NH2. The model chemistries (MCs) used are constructed as homo- and heterolevels involving possibly different RHF and…
The nonrelativistic energy together with relativistic and quantum electrodynamic corrections for all the molecular hydrogen isotopologues (D$_2$, T$_2$, HD, HT, DT) were evaluated without expansion in the electron-nucleus mass ratio. The…
High resolution spectra of Comet 8P/Tuttle were obtained in the frequency range 3440.6-3462.6 cm-1 on 3 January 2008 UT using CGS4 with echelle grating on UKIRT. In addition to recording strong solar pumped fluorescent (SPF) lines of H2O,…
The distribution of molecules between the gas and solid phase during star and planet formation, determines the trajectory of gas and grain surface chemistry, as well as the delivery of elements to nascent planets. This distribution is…
In order to rigorously evaluate the energy and dipole moment of a certain configuration of molecules one needs to solve the Schr\"odinger equation. Repeating this for many different configurations allows one to determine the potential…
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…
This paper develops high-order well-balanced (WB) energy stable (ES) finite difference schemes for multi-layer (the number of layers $M\geqslant 2$) shallow water equations (SWEs) on both fixed and adaptive moving meshes, extending our…
This work describes experiments on thermal dynamics of pure H2O excited by hydrodynamic cavitation, which has been reported to facilitate the spin conversion of para- and ortho-isomers at water interfaces. Previous measurements by NMR and…