We explain the visible and near-infrared optical properties of low-lying singlet excited states (S1 S2) [5]-, [7]- [9]cycloparaphenylene dications (CPP2+s). A narrow energy gap (<150 cm−1) separates these at Franck–Condon point individual molecule. The increases upon increasing molecular size. Consequently, [5]CPP2+ possesses highly overlapping S1 S2 absorption bands. overlap between bands decr...

Phenylacetonitrile (PAN) is widely used in the synthesis of medicines, pesticides, dyes, optoelectronic materials and quinoline derivatives, has attracted much attention related fields. In this paper, we report one-color resonance enhanced two-photon ionization spectra PAN obtained with ultrasonic molecular beam technique for first time. The band origin S&lt;sub&gt;1&lt;/sub&gt; ← S&lt;sub&gt;0...

The fluorobenzene-ammonia van der Waals complex has been studied using a combination of two-color resonance enhanced multiphoton ionization (REMPI) spectroscopy, counterpoise corrected RICC2 ab initio molecular orbital calculations, and multidimensional Franck-Condon analysis. The experimental REMPI spectrum is characterized by a dominant, blueshifted band origin, and weak activity in intermole...

A new synchrotron-based photoionization spectrum of 6,6-dimethylfulvene shows significant vibrational fine structure (VFS), in contrast to previous studies; this was successfully analysed by Franck-Condon (FC) methods. The sequence ionic states the range 7 19 eV has been determined both symmetry adapted cluster configuration interaction and density functional methods, especially using long-rang...

The pyrimidineNH3 van der Waals complex has been studied using a combination of resonant two-photon ionisation (R2PI) spectroscopy, ab initio molecular orbital calculations and multidimensional Franck-Condon analysis. The R2PI spectrum is assignable to a single stable conformer in which the ammonia molecule binds via two hydrogen bonds within the plane of the ring, in a location which minimises...

By using three different hybrid exchange-correlation functionals containing 20%, 35%, and 50% of exact Hartree-Fock (HF) exchange of the density functional theory and its time-dependent extension plus the Hartree-Fock and the configuration interaction of single excitation methods, equilibrium geometries, and their 30 vibrational-normal-mode frequencies of the ground S(0)((1)A(1)) and the first ...

The change of the 7-azaindole-water cluster structure upon electronic excitation was determined by a Franck-Condon analysis of the intensities in the fluorescence emission spectra obtained via excitation of five different vibronic bands. A total of 105 emission band intensities were fitted, together with the changes of rotational constants of one isotopomer. These rotational constants have been...

Abstract Graphene nanoribbons synthesized using bottom-up approaches can be structured with atomic precision, allowing their physical properties to precisely controlled. For applications in quantum technology, the manipulation of single charges, spins or photons is required. However, achieving this at level graphene experimentally challenging due difficulty contacting individual nanoribbons, pa...