Related papers: Chemical bonding in three-membered ring systems
A geometrical model which captures the main ingredients governing atom-diatom collinear chemical reactions is proposed. This model is neither near-integrable nor hyperbolic, yet it is amenable to analysis using a combination of the recently…
Quantum spin rings represent fundamental model systems that exhibit distinctive quantum phenomena-such as quantum critical behavior and quasiparticle excitations-arising from their periodic boundary conditions and enhanced quantum…
The formation of double and triple C-C bonds from the processing of pure c-C6H12 (cyclohexane) and mixed H2O:NH3:c-C6H12 (1:0.3:0.7) ices by highly-charged, and energetic ions (219 MeV O^{7+} and 632 MeV Ni^{24+}) is studied. The…
Small hydrocarbons are an important organic reservoir in protostellar and protoplanetary environments. Constraints on desorption temperatures and binding energies of such hydrocarbons are needed for accurate predictions of where these…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Borromean rings and Borromean binding, a class of intriguing phenomena as three objects are linked (bound) together while any two of them are unlinked (unbound), widely exist in nature and have been found in systems of biology, chemistry…
The interplay of $sp^2$- and $sp^3$-type bonding defines silicon allotropes in two- and three-dimensional forms. A novel two-dimensional phase bearing structural resembleance to a single MoS$_2$ layer is found to possess a lower total…
Radiative capture reaction rates for $^6$He, $^9$Be and $^{17}$Ne formation at astrophysical conditions are studied within a three-body model using the analytical transformed harmonic oscillator method to calculate their states. An…
This work presents further analysis of the three- and four-neutron systems in the low energy regime using adiabatic hyperspherical methods. In our previous Phys. Rev. Lett. article (Phys. Rev. Lett. 125, 052501 (2020)), the low-energy…
The determination of transport mechanisms in organic light-emitting diodes (OLEDs) is crucial for optimizing device performance. Magnetic field measurements enable the differentiation of spin state interconversion mechanisms, but data…
High-spin states in $^{84}$Rb are studied by using the $^{70}$Zn($^{18}$O, p3n)$^{84}$Rb reaction at beam energy of 75 MeV. Three high-lying negative-parity bands are established, whose level spacings are very regular, i.e., there don't…
Effect of spin-orbit coupling (SOC) on Dirac electrons in the organic conductor $\alpha$-(BETS)$_2$I$_3$ [BETS = bis(ethylenedithio)tetraselenafulvalene] has been examined by calculating electric conductivity and spin magnetic…
Despite the long history of spectroscopic studies of the C$_2$ molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic structure of C$_2$ is a consequence of its dense manifold of…
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects…
In this Letter, we investigate spin dynamics of a two-component Bose gas with spin-orbit coupling realised in cold atom experiments. We derive coupled hydrodynamic equations for number and spin densities as well as their associated…
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…
The Diels-Alder reaction between 2,3-dibromo-1,3-butadiene and maleic anhydride has been studied by means of multisurface adiabatic reactive molecular dynamics and the PhysNet neural network architecture. This system is used as a prototype…
Band structure properties of $^{182}$Os are investigated through a particle number and angular momentum constrained generator coordinate(GCM) calculation based on self-consistent three-dimensional cranking solutions. From the analysis of…
Chemiluminescence is the emission of light as a result of a nonadiabatic chemical reaction. The present work is concerned with understanding the yield of chemiluminescence, in particular how it dramatically increases upon methylation of…