Related papers: A global \textit{ab initio} dipole moment surface …
A new nine-dimensional (9D), \textit{ab initio} electric dipole moment surface (DMS) of methane in its ground electronic state is presented. The DMS is computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in…
Accurate \textit{ab initio} calculations on the rotation-vibration spectrum of methyl fluoride (\ce{CH3F}) are reported. A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) have been generated using…
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,…
Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation-vibration…
Coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] has been extensively employed as the reference method in benchmarking different quantum chemistry methods. In this work, we test the accuracy of CCSD(T)…
We report the measurement of the electric dipole moment of aluminum monochloride (AlCl) using a cryogenic buffer-gas beam source. Using Stark shift spectroscopy, we derive values for the dipole moments in the body-fixed frame of the two…
Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, $^{12}$CH$_3{}^{35}$Cl and $^{12}$CH$_3{}^{37}$Cl. The line lists, OYT-35 and OYT-37, are suitable for temperatures up to…
We present the discovery of a charge density wave (CDW) ground state in heavily electron-doped molybdenum disulfide (MoS$_2$). This is the first observation of a CDW in any $d^2$ (column 6) transition metal dichalcogenide (TMD). The band…
The electric dipole moments of $(H_{2}O)_{n}DCl$ ($n=3-9$) clusters have been measured by the beam deflection method. Reflecting the (dynamical) charge distribution within the system, the dipole moment contributes information about the…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…
Chiral magnets are of fundamental interest and have important technological ramifications. The origin of chiral magnets lies in the Dzyaloshinskii-Moriya interaction (DMI), an interaction whose experimental and theoretical determination is…
Methyl cyanide is an important trace molecule in space, especially in star-forming regions where it is one of the more common molecules used to derive kinetic temperatures. We want to obtain accurate spectroscopic parameters of minor…
We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X1{\Sigma}+ electronic…
Intensity enhancement in vibrational circular dichroism (VCD) arises in open-shell transition metal complexes from coupling between ground-state vibrational transitions and magnetic dipole-allowed transitions to low-lying excited states…
Calculations are reported on the rotation-vibration energy levels of the arsine molecule with associated transition intensities. A potential energy surface (PES) obtained from \textit{ab initio} electronic structure calculations is refined…
CP-odd observables originating from the strange-quark electric dipole moment ($d_s$) are identified in $\gamma^\ast\to K^+K^-\pi^0$ and evaluated in the chiral limit. A nonzero T-odd asymmetry $A_T$ requires anomalous couplings descending…
Band calculations for Ce compounds with the AuCu$_{3}$-type crystal structure were carried out on the basis of dynamical mean field theory (DMFT). The auxiliary impurity problem was solved by a method named NCA$f^{2}$vc (noncrossing…
Manipulating materials properties far from equilibrium recently garnered significant attention, with experimental emphasis on transient melting, enhancement, or induction of electronic order. A more tantalizing aspect of the matter-light…
The ground-state permanent dipole moments (PDMs) and molecular dipole polarizabilities (DPs) of open-shell alkaline-earth monofluorides, and atomic DPs of alkaline-earth- and fluorine atoms are reported at the Kramers-restricted…