Least‐squares representations of Slater‐type atomic orbitals as a sum of Gaussian‐type orbitals are presented. These have the special feature that common Gaussian exponents are shared between Slater‐type2sand2pfunctions. Use of these atomic orbitals in self‐consistent molecular‐orbital calculations...
ChemDoodle 3D helps you visualize atomic orbitals. Clipping planes are used to better visualize the f orbitals. Easily analyze and visualize the symmetry of your loaded and built structures. The entire style sheet for the scene is cleanly organized for you to quickly customize and export your grap...
adsorbed on the MoS2(001) surface. Since optoelectronic properties such as energy levels and frontier orbitals of partially fluorinated pentacenes usually lie between those of PEN and PFP34,41, and\({E}_{0}\)is almost equal for PEN adsorbed on MoS2and PFP adsorbed on MoS2with 122 ± ...
Since the electron in a molecular orbital is more stable with respect to the electron in the atomic orbital, it is defined as a bonding molecular orbital. Also, another introduced molecular orbital is known as antibonding (σ ⁎) orbital, which is created via subtracting two atomic orbitals....
ChemDoodle 3D helps you visualize atomic orbitals. Clipping planes are used to better visualize the f orbitals. Easily analyze and visualize the symmetry of your loaded and built structures. The entire style sheet for the scene is cleanly organized for you to quickly customize and export your grap...
2pσand 2pπmolecular orbitals are from the low-Z partner 1s and high-Z partner 2p atomic orbitals, respectively. This mechanism has been used to interpret a wealth of experimental results, such as the origin of characteristic lines, the energy level matching effect, the charge state ...
(iv) Hybrid orbitals can form more effective bonds than pure atomic orbitals. Conditions necessary for hybridisation: (i) Orbitals of valence shells take part in hybridisation. (ii) Orbitals involved in hybridisation must have almost equal energy. (iii) In hybridisation, the promotion of electrons...
In this paper, the force needed to peel off the oil droplets in brine containing Na+, Ca2+, and Al3+ is measured via atomic force microscopy (AFM). Molecular dynamics (MD) is used to study the evolution of the microconformation between the oil and rock during peeling off the oil ...
Electronic structure calculations for the molecular ion were performed with the same method and basis, although with one electron removed, that is, RMS-CASPT2/SA(6)-CASSCF(1,6), using the neutral orbitals as an initial guess. This accounts for all ionizations from the active electron, ...
The large reorganization energies for exciton compared to charge transfer in these molecules can be understood by looking at the NTOs that contribute the most to the S1 transitions. Inspecting these orbitals (Fig.1) one can clearly observe that every bonding interaction in the HOMO-like NTO become...