The energy gap between the Fermi level of molybdenum and the energies of the occupied molecular orbitals located at particular bonds provides an explanation for the observed behavior of the mentioned hydrocarbons on polycrystalline molybdenum, and gives a rationale for the formation of adsorbed species ...
The energy levels of all filled valence shell/molecular orbitals and the lower virtual orbitals are presented in diagrams. The pi(e(u)) and sigma(a(... Cotton, F. A,Stanley, G. G,Kalbacher, B. J,... - 《Proceedings of the National Academy of Sciences of the United States of Ameri...
Room temperature ionic liquids play an important role in many technological applications and a detailed understanding of their frontier molecular orbitals is required to optimize interfacial barriers, reactivity and stability with respect to electron injection and removal. In this work, we calculate ...
Using hundreds of radial orbitals for Ne and hundreds of molecular orbitals for H2O, we got δEμSCI-TEE + δEμCBS-TEE estimates of 100 μHartree for Ne22 and 600 μHartree for H2O at equilibrium geometry,21,22 which we expect to reduce significantly in the near future. The subscript ...
The EDA utilizes absolutely localized molecular orbitals to define intermediate states and is compatible with excited state methods based on linear response theory such as configuration interaction singles and time-dependent density functional theory. The shift in excitation energy when an excited molecule ...
Nijhuis1,3,4 The energy-level alignment of molecular transistors can be controlled by external gating to move molecular orbitals with respect to the Fermi levels of the source and drain electrodes. Two-terminal molecular tunnelling junctions, however, lack a gate electrode and suffer from Fermi-...
molecular energy levels 【化】 分子能级相关短语 spherically symmetrical orbitals (分子的) 球形对称轨道 short range interchain crankshaft (指分子的) 近程链间曲轴运动 viscous keying (如水分子) 粘性键固 short range order (指链分子排列的) 近程有序 middling (美棉分级标准中第五级) 中级 Rossi Forel sc...
A rational design of efficient low-band-gap non-fullerene acceptors (NFAs) for high-performance organic solar cells (OSCs) remains challenging; the main constraint being the decrease in the energy level of the lowest unoccupied molecular orbitals (LUMOs) as the bandgap of A-D-A-type NFAs dec...
(a) The molecular system H6 is represented by a second-quantised Hamiltonian over a set of molecular orbitals. The trial-state is the Hartree–Fock state, i.e. the occupation of the indicated orbitals. Application of the Hamiltonian moments allows for the generation of electronic correlation ...
In all of these exam- ples, the reduction and bending of the inert neutral CO2 molecule is the critical step determined by the frontier orbitals of reaction participants. Based on the results and outlook summarized in this review, we anticipate that studies of gas-phase CO2 activations will ...