Shanghai Key Laboratory of Green Chemi Chemistry and Molecular Engineering, Eas Zhongshan Road, Shanghai 200062, P. R. C Center for High Pressure Science and Tech Road, Shanghai 201203, P. R. China. E-mai State Key Laboratory of Superhard Materia Changchun, Jilin 130012, P. R. China † Electronic supplementary information bond data. CCDC 1428498. For ESI and electronic format see DOI: 10.1039/c6...

Two-dimensional electronic-vibrational (2DEV) spectroscopy is an experimental technique that shows great promise in its ability to provide detailed information concerning the interactions between the electronic and vibrational degrees of freedom in molecular systems. The physical quantities 2DEV is particularly suited for measuring have not yet been fully determined, nor how these effects manif...

Only a single thorium fullerene, Th@C84, has been reported to date (Akiyama, K.; et al. J. Nucl. Radiochem. Sci. 2002, 3, 151-154). Although the system was characterized by UV-vis and XANES (X-ray absorption near edge structure) spectra, its structure and properties remain unknown. In this work we used the density functional calculations to identify molecular and electronic structure of the Th@...

The formation of ultralong-range Rydberg molecules is a result of the attractive interaction between a Rydberg electron and a polarizable ground-state atom in an ultracold gas. In the nondegenerate case, the backaction of the polarizable atom on the electronic orbital is minimal. Here we demonstrate how controlled degeneracy of the respective electronic orbitals maximizes this backaction and le...

We extend the time-dependent density functional formalism to study the microscopic response of defective nanotubes to electronic excitations. We find the lifetime of electronic excitations in these nanostructures to be several orders of magnitude longer than in solids, necessitating the use of excited-state molecular dynamics to correctly describe the atomic motion. We find that electronically ...

Vibration-rotation and pure rotational data in the X2Σ+ ground state and electronic data from the A2Π – X2Σ+ and B2Σ+ − X2Σ+ transitions of CaH and CaD were used in the quantum-mechanical direct-potential-fit (DPF) analysis to determine an analytic potential energy function for the X2Σ+ ground state of CaH, and a radial correction function for the CaD isotopologue. The potential energy function...

Multiconfiguration molecular mechanics (MCMM) is a general algorithm for constructing potential energy surfaces for reactive systems (Kim, Y.; Corchado, J. C.; Villà, J.; Xing, J.; Truhlar, D. G. J. Chem. Phys. 2000, 112, 2718). This paper illustrates how the performance of the MCMM method can be improved by adopting improved molecular mechanics parameters. We carry out calculations of reaction...

Molecular cooling techniques face the hurdle of dissipating translational as well as internal energy in the presence of a rich electronic, vibrational, and rotational energy spectrum. In our experiment, we create a translationally ultracold, dense quantum gas of molecules bound by more than 1000 wave numbers in the electronic ground state. Specifically, we stimulate with 80% efficiency, a two-p...