Electron‐impact excitation of [1.1.1] propellane

Theoretical and (e,2e) Experimental Investigation into the Complete Valence Electronic Structure of [1.1.1]Propellane

An electronic structural study of the complete valence shell of [1.1.1]propellane is reported. Binding energy spectra were measured in the energy regime of 3.5-46.5 eV over a range of different target electron momenta, so that momentum distributions (MDs) could be determined for each ion state. Each experimental electron momentum distribution is compared with those calculated in the plane wave ...

Supporting Information for: Spectroscopic and Computational Studies on the Rearrangement of Ionized [1.1.1]Propellane and Some of its Valence Isomers: The Key Role of Vibronic Coupling

What can electron impact spectroscopy offer to photochemistry? Triplet states, negative ions and intramolecular electron transfer

The principles of the electron impact methods Electron Energy Loss (EEL) spectroscopy, Electron Transmission (ET) spectroscopy, measurement of EnergyDependence (ED) of vibrational excitation, and Dissociative Attachment (DA) spectroscopy are briefly introduced. The possibilities of modem instrumentation are illustrated with the examples of molecular oxygen and 1,3-butadiene. The following subje...

Preference for a propellane motif in pure silicon nanosheets.

Free standing silicene nanosheets remain elusive presumably due to the instability associated with sp(2) hybridized silicon atoms. Here we show that silicon prefers nanosheets based on the non-classical Si5 unit with a [1.1.1]-propellane motif that has two inverted tetrahedral atoms bridged by three tetrahedral atoms. DFT calculations show that nanosheets constructed exclusively from propellane...

Economical post-CCSD(T) computational thermochemistry protocol and applications to some aromatic compounds.

To achieve a kilojoules-per-mole level of accuracy consistently in computational thermochemistry, the inclusion of post-CCSD(T) correlation effects cannot be avoided. Such effects are included in the W4 and HEAT computational thermochemistry protocols. The principal bottleneck in carrying out such calculations for larger systems is the evaluation of the T(3)-(T) term. We propose a cost-effectiv...