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Chirped-Pulse millimetre-Wave (CPmmW) rotational spectroscopy provides a new class of information about photolysis transition state(s). Measured intensities in rotational spectra determine species-isomer-vibrational populations, provided that rotational populations can be thermalized. The formation and detection of S0 vinylidene is discussed in the limits of low and high initial rotational excitation. CPmmW spectra of 193 nm photolysis of Vinyl Cyanide (Acrylonitrile) contain J=0-1 transitions in more than 20 vibrational levels of HCN, HNC, but no transitions in vinylidene or highly excited local-bender vibrational levels of acetylene. Reasons for the non-observation of the vinylidene co-product of HCN are discussed.
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading to the loca
The femtosecond response of NO-doped rare gas matrices is studied within a stochastic Langevin theoretical framework. As is shown, a simple damped harmonic oscillator model can describe properly the absorption and emission line shapes associated with
This paper has been withdrawn by the authors, because the authors have made abundant revisions and resubmitted the modified new version entitled Laser-induced atomic fragment fluorescence spectroscopy: A facile technique for molecular spectroscopy of
In single particle imaging experiments, beams of individual nanoparticles are exposed to intense pulses of x-rays from free-electron lasers to record diffraction patterns of single, isolated molecules. The reconstruction for structure determination r
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, $E_{HOMO}$, is often calculated to be positive with most approximate density functio