We study the possibility to use interaction between a polar molecule in the ground electronic and vibrational state and a Rydberg atom to construct two-qubit gates between molecular qubits and to coherently control molecular states. A polar molecule within the electron orbit in a Rydberg atom can either shift the Rydberg state, or form a Rydberg molecule. Both the atomic shift and the Rydberg m...

The solvent-induced electronic predissociation ͓B→a1 g ͑ 3 ⌸͔͒ following an ultrafast X→B transition in molecular iodine is studied using a classical ensemble representation of Heisenberg's equations of motion. An N electronic state quantum mechanical Hamiltonian is used to derive ͑coupled͒ equations of motion for the population ͑and the coherence͒ of the different electronic states as well as classica...

The equilibrium properties of the p-bonded Al–ethylene complex in its ground state are calculated by coupled-cluster theory. Significant changes in the geometry of the ethylene molecule upon complexation ~elongation of the CC bond, pyramidalization of the CH2 groups! are consistent with the formation of a chemical bond between fragments. The overall interaction is rather weak because bonding is...

O. Rubel,1,2,* A. Bokhanchuk,1 S. J. Ahmed,3 and E. Assmann4 1Thunder Bay Regional Research Institute, 980 Oliver Road, Thunder Bay, Ontario, Canada P7B 6V4 2Department of Physics, Lakehead University, 955 Oliver Road, Thunder Bay, Ontario, Canada P7B 5E1 3Department of Materials Science and Engineering, McMaster University, Hamilton, Ontario, Canada L8S 4L8 4Institute for Solid State Physics, ...

The benzene and benzene dimer cations are studied using the equation-of-motion coupled-cluster model with single and double substitutions for ionized systems. The ten lowest electronic states of the dimer at t-shaped, sandwich, and displaced sandwich configurations are described and cataloged based on the character of the constituent fragment molecular orbitals. The character of the states, bon...

State Key Laboratory of Molecular Vaccin Molecular Imaging and Translational Med University, Xiamen 361102, People's Repub cn; [email protected] Key Laboratory of Radiopharmaceutical Chemistry, Beijing Normal University, Beijin Department of Control Science and Engine West Dazhi Street, Nan Gang District, Harb † Electronic supplementary informa 10.1039/c6sc04798j Cite this: Chem. Sci., 2017, 8, ...

This chapter aims to provide researchers in the field of photovoltaics with the valuable information and knowledge needed to understand the physics andmodeling of titanium dioxide for dye-sensitized solar cell and photocatalytic reaction. The electronic band structure of titanium dioxide, the treatment of the excited state of titanium dioxide, the molecular dynamics and ultrafast quantum dynami...

Ab initio molecular dynamics (AIMD) is still one of the most commonly used approaches for calculating the time evolution of molecular and solid state systems under ambient conditions of temperature and pressure. Specifically, AIMD is particularly suited for the simulation of complex molecular systems that undergo important reorganizations of their electronic structure (bond breaking and bond fo...

The first representative of a possible new class of conjugated cyclic polyacetylenes is predicted using DFT calculations. These species have a helical secondary structure and a closed-shell electronic ground-state configuration. Molecular and spectroscopic properties are discussed, and a distinct anapolar ring current structure in a constant and homogeneous magnetic field, perpendicular to the ...