Related papers: Chemical bonding in three-membered ring systems
Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…
In order to gain advanced understanding of the kinetics and dynamics of C, N, and O reacting with a solid surface, it is necessary to consider the reaction from the perspectives of bond formation, bond dissociation, bond relaxation, bond…
This work reports a theoretical study of the gas phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the…
We report the failure of coupled-cluster valence-bond (CCVB) theory with two-pair configurations [J. Chem. Phys. 2009, 130, 084103 (2009)] for open-shell (OS) spin-frustrated systems where including three-pair configurations is necessary to…
Weak hydrogen bonds, such as O-H$\cdots\pi$ and C-H$\cdots$O, are pivotal in a wide range of important natural and industrial processes including biochemical assembly, molecular recognition, and chemical selectivity. In this study we use…
Calculations of the lowest valence {\pi}* as well as the 3s and higher energy 3p{\sigma} Rydberg excited states of the CO2 molecule are carried out using density functionals with variational optimization of the orbitals, an approach…
Electrocyclic reactions are characterized by the concerted formation and cleavage of both {\sigma} and {\pi} bonds through a cyclic structure. This structure is known as a pericyclic transition state for thermal reactions and a pericyclic…
The triple-$\alpha$ reaction from the ternary continuum states at off-resonant energies, $\alpha+\alpha+\alpha\rightarrow^{12}$C, remains an open question. This direct process is scrutinized using a non-adiabatic Faddeev hyperspherical…
Chemical bonding is a ubiquitous concept in chemistry and it provides a common basis for experimental and theoretical chemists to explain and predict the structure, stability and reactivity of chemical species. Among others, the Energy…
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
The $\Lambda\Lambda$ interaction resulting from the SU(3) rotation of the S-wave component of the Nijmegen OBE potential $D$ is used to calculate the binding energy of $^{ 6}_{\Lambda\Lambda}$He as a $\Lambda\Lambda\alpha$ three-body…
We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-MCSCF) followed by internally contracted Multi-Reference…
We analyze reactive collisions of a single Ba$^+$ ion in contact with an ultracold gas of Rb atoms at low three-body collision energies of 2.2(9) mK$\times k_{\mathrm{B}}$. Mapping out the Ba$^+$ loss rate dependence on the Rb atom density…
A combination of molecular quantum electrodynamics, perturbation theory, and ab initio calculations was used to create a computational methodology capable of estimating the rate of 3-body singlet upconversion in organic molecular…
The interaction of silicene with Si, C, H, O, Ti atoms along with H$_2$, H$_2$O and O$_2$ molecules are investigated and the induced functionalities thereof are analyzed using first principles density functional theory. Si adatom initially…
The $^9$C nucleus and related capture reaction, ${^8\mathrm{B}}(p,\gamma){^9\mathrm{C}}$, have been intensively studied with an astrophysical interest. Due to the weakly-bound nature of $^9$C, its structure is likely to be described as the…
We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…
The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…
$ $An experiment has been carried out for studying the cluster structure of $^9$Be induced by the $^3$He ions at the energy of 30 MeV. As results of the nuclear reaction $^3$He + $^9$Be the differential cross sections for the exit channels…