localized molecular orbital (LMO) 【化】 定域分子轨道 antisymmetrized molecular orbital 反对称分子轨道 antisymmetrized molecular orbital (ASMO) 【化】 反对称分子轨道 相似单词 orbital a. 轨道的,眼窝的 molecular a. 分子的,由分子组成的 energy n. 1. 活力,干劲,能力 2.[常用复数] 精力;能力...
Constructing the O2 molecular orbital energy level diagram构建O2分子轨道能级图 In this screencast, Andrew Burrows walks you through how to construct the MO energy level diagram for O2 in order to explain its paramagnetism. http://ukcatalogue.oup.com/prod
The term “orbital” of a mole cule defines a volume of space in which there the presence of an electron of specified energy is expected, while the “molecular orbital” (also called π1 molecular orbital) MO describes the wave-like behavior of an electron in a molecule.11 Importance of ...
Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to... The analytic energy gradient for the point charge approximation of the embedding potential is derived in the framework of unrestricted Hartree–Fock...
Color centers in diamond have been proposed as a link between remote superconducting units in hybrid quantum systems, where their orbital degree of freedom is utilized. Here the authors report coherent electric-field control of the orbital state of a neutral NV center in diamond. Hodaka Kurokawa ...
tunnelling spectroscopy has been developed that enables mapping of the transmission spectrum beyond the highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap at room temperature and can be used to explore the energy-dependent charge transport through single-molecule ...
This can have a significant effect in applications sensitive to redox potentials and to orbital overlaps (excitations, electron transfer rates) but for which the use of hybrid functionals is impractical, such as solids or interfaces used in electrochemical energy conversion and storage technologies. We...
Organic Reaction Mechanisms I. Lec02. Molecular Orbital Theory (Pt. 2) Energy(中) Chem 201. Organic Reaction Mechanisms I. UCI opencourse
Unlike in C60, in doped fullerenes, the breaking of the cage spherical symmetry makes super atomic molecular orbital (SAMO) states optically active. Theoretical calculations suggest that the fast ionization of the SAMO states in Ho3N@C80 is responsible for the n = 3 power law for singly ...
The simplest positron-organic compound, the PsCH3 system, has been calculated by quantum Monte Carlo (QMC) and ab initio molecular orbital (MO) methods. In the QMC method the Jastrow factor is added to the trial function to satisfy the cusp condition, and parameters of trial function are opt...