相关论文: A variationally computed room temperature line lis…

At Argonne National Laboratory, we are developing hard X-ray (2 to 20 keV) Transition Edge Sensor (TES) arrays for beamline science. The significantly improved energy resolution provided by superconducting detectors compared to…

This work presents the AYT2 line list: a comprehensive list of 114 million $^{1}$H$_2$$^{32}$S vibration-rotation transitions computed using an empirically-adjusted potential energy surface and an {\it ab initio} dipole moment surface. The…

Accurate absolute level energies of the $B\,^1\Sigma^{+}_{u}$, $v=0-8, N$ and $EF\,^{1}\Sigma^{+}_{g}$, $v=0-21, N$ rovibrational quantum states of molecular deuterium are derived by combining results from a Doppler-free two-photon laser…

The term values of all rotational levels of the $^4$He${_2}^+\,X^+\,^2\Sigma_u^+\,(\nu^+=0)$ ground vibronic state with rotational quantum number $N^+\le 19$ have been determined with an accuracy of 8 x 10$^{-4}$ cm$^{-1}$ ($\sim{25}$ MHz)…

Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level \textit{ab initio} theory for the two main isotopologues of methyl chloride, CH$_{3}{}^{35}$Cl and CH$_{3}{}^{37}$Cl. The respective PESs,…

New quantum scattering calculations for rotational deexcitation transitions of CO induced by H collisions using two CO-H potential energy surfaces (PESs) from Shepler et al. (2007) are reported. State-to-state rate coefficients are computed…

Numerous accidental near-degeneracies exist between the $2\nu_2$ and $\nu_4$ rotation-vibration energy levels of ammonia. Transitions between these two states possess significantly enhanced sensitivity to a possible variation of the…

A new potential energy surface for the electronic ground state of the simplest triatomic anion H3- is determined for a large number of geometries. Its accuracy is improved at short and large distances compared to previous studies. The…

This work provides the first full set of vibrational and rotational spectral data needed to aid in the detection of AlH$_3$OH$_2$, SiH$_3$OH, and SiH$_3$NH$_2$ in astrophysical or simulated laboratory environments through the use of quantum…

Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for…

We report energy levels, radiative rates (A-values) and lifetimes for the astrophysically-important Be-like ion C III. For the calculations, 166 levels belonging to the $n \le$ 5 configurations are considered and the {\sc grasp}…

We report state-of-the-art ab initio calculations of the potential energy curve for the $a^3\Sigma_u^+$ state of the lithium dimer conducted to achieve spectroscopic accuracy ($<$1cm$^{-1}$) without any prior adjustment to fit the…

Cross sections are presented for dissociative recombination and electron-impact vibrational excitation of the ArH+ molecular ion at electron energies appropriate for the interstellar environment. The R-matrix method is employed to determine…

This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…

Superconducting transition-edge sensor (TES) microcalorimeters have great utility in x-ray applications owing to their high energy resolution, good collecting efficiency and the feasibility of being multiplexed into large arrays. In this…

The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…

The fundamentals and higher vibrationally excited states for the N$_3^+$ ion in its electronic ground state have been determined from quantum bound state calculations on 3-dimensional potential energy surfaces (PESs) at the CCSD(T)-F12 and…

A method of measuring e+e- annihilation cross sections at low energy sqrt{s}< 5 GeV, using initial-state radiation, is described. Experimental data from the PEP-II B-factory at 10.6 GeV center-of-mass energy, obtained via ISR, are…

We present measurements of the resonant microwave absorption by the Rydberg energy levels of surface state electrons on the surface of superfluid liquid helium, in the frequency range 165 - 220 GHz. The resonant frequency was strongly…

Comprehensive and accurate rovibronic line lists for the X $^{1}\Sigma^{+}$ and A $^{1}\Pi$ states of $^{12}$C$^{1}$H$^{+}$ and $^{13}$C$^{1}$H$^{+}$ which should be applicable up to temperatures of 5000 K are presented. Available empirical…