Approximation Schemes to Include Nuclear Motion in Laser-Driven Ab Initio Electron Dynamics: Application to High Harmonic Generation.

The quantum mechanical description of many-electron dynamics in molecules driven by short laser pulses is at the heart of theoretical attochemistry. In addition to the formidable time-dependent electronic structure problem, the field faces the challenge that nuclear motion, ideally also treated quantum mechanically, may not be negligible, but scales enormously in effort. As a consequence, most first-principles calculations on ultrafast electron dynamics in molecules are done within the fixed-nuclear approximation.

Increasing the oxidation power of TCNQ by coordination of B(CF).

The oxidation power of the cyanocarbon TCNQ (tetracyano-quinodimethane) can be significantly increased to approximately = +0.9 V CpFe by coordination of up to four equivalents of the strong fluorinated Lewis acid B(CF), resulting in a highly reactive but easy-to-use oxidation system. Thianthrene and tris(4-bromophenyl)amine were oxidized to the corresponding radical cations.