The characteristics of ci expansions based on different types of orbitals (all obtained from the same basis set) are compared in a series of calculations on the water molecule. The orbitals compared include canonical SCF molecular orbitals, natural orbitals, and two other types related to these. ...
Hückel molecular orbitals of Möbius-type conformations of annulenes. Tetrahedron Lett. 29, 1923–1928 (1964). Google Scholar Ajami, D., Oeckler, O., Simon, A. & Herges, R. Synthesis of a Möbius aromatic hydrocarbon. Nature 426, 819–821 (2003). CAS PubMed Google Scholar Yoon,...
The calculations were performed using the pseudopotential DFT package SIESTA36,37, which uses numerical atomic orbitals as the basis set, allowing for very efficient, but still reliable calculations. We used the local density approximation (LDA) exchange correlation potential, with Ceperley-Alder parame...
"Remember that each orbital has two electrons and the number of orbitals at an energy level depends on the first two quantum numbers." What does this mean? Why does one multiply the mass of one element in a given compound by the moles of...
For water molecules with tetra- and pentacoordinated O atoms, H-bonding is often associated with a geometrically unfavorable positioning of the acceptor lone pair and donor σ*(OH) orbitals so that electrostatic rather than covalent interactions increasingly dominate H-bonding. There is a striking ...
One example of the pyramidalization angle belonging to C60 fullerene is 11.6o [3, 4], which means that a 101.6o angle was formed between the σ and π orbitals in a carbon atom. Among various types of fullerene, the most commonly known and most stable species is Buckminsterfullerene, or ...
An equally important goal has been the comparison and discussion of the photo- and redox reactivity of these complexes from the viewpoint of the frontier orbitals involved and character of the Ru X/X′ bonding.doi:10.1016/S0010-8545(02)00079-6Frantisek Hartl...
Study of photophysical properties in bronsted acids for nitrogen atoms with different hybrid (sp,sp2,sp3) orbitalsdoi:10.1007/s13738-024-03048-0Pyrimidine-acridinePhotochemistryProtonic acidCrystalBronsted acidFluorescent tiny molecules that are resistant to acid have long been the center of interest. ...
Polyhedra are ubiquitous in chemistry, biology, mathematics and other disciplines. Coordination-driven self-assembly has created molecules mimicking Platonic, Archimedean and even Goldberg polyhedra, however, nesting multiple polyhedra in one cluster is challenging, not only for synthesis but also for deter...
The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysicalM. Davidova, D. Nachtigallova and P. Nachtigall (2004), "Nature of the Cu+-NO Bond in the Gas Phase and at Different Types of Cu+ Sites in Zeolite Catalysts", J. Phys. Chem. B, vol...