et al. Impact of the 3d electronic states of cobalt and manganese phthalocyanines on the electronic structure at the interface to Ag(111). J. Phys. Chem. C 115, 21334–21340 (2011). Article CAS Google Scholar Petraki, F. et al. Modification of the 3d-electronic configuration of ...
我们使用electronic configuration的目的就在于,我们可以快速判断电子的分布情况。 我们也可以根据最外层电子数,最快锁定一个原子是否丢失或者获得某些电子,成为离子。 对于电子数比较多的,还有一种简便的写法(condensed configuration),先把前面最靠近你正在写electronic configuration的原子的noble gas写出来,再写出剩下的。
First, the singly- and doubly-excited-state configurations of the model are examined to investigate the influence of the occupied bonding and anti-bonding molecular orbitals on the previously proposed (phase-insensitive) entropy/information descriptors of the ground-state configuration. They in principle...
The investigated multi-reference, π-only wave functions have been obtained from the CASSCF expansion: the determinants are reduced to the π orbitals, while spin coupling and configuration interaction coefficients are left untouched. This way, the π system is optimized in the full presence of the...
structure) in atomic or molecular orbitals. [1] For example, the electron configuration of the neon atom is 1s 2 2s 2 2p 6 . Electronic configurations describe electrons as each moving independently in an orbital, in an average field created by all other ...
The electron evolution depends adiabatically on the configuration of the nuclei, and the electrons produce an effective potential in which the nuclei move semiclassically. Traditional Born-Oppenheimer approximations are valid only under the basic assumption that the electrons are in a discrete energy ...
Optimal control of ultrafast laser driven many-electron dynamics in a polyatomic molecule: N-methyl-6-quinolone We report time-dependent configuration interaction singles calculations for the ultrafast laser driven many-electron dynamics in a polyatomic molecule,N-me... Klamroth,Tillmann - 《Journal of...
The parametric 2-RDM method can be viewed as usingN-representability conditions to modify the 2-RDM from a configuration interaction singles-doubles wave function to make the energy size extensive while keeping the 2-RDM approximatelyN-representable [J. Kollmar,Chem. Phys.125,084108(2006);A. E...
The potential energy curve for the 1Σ g + state of Mo 2 has been generated by a variety of configuration interaction treatments. The inadequacy of the single determinantal, and double-excitation CI treatments is demonstrated, inclusion of higher-order excitations is essential to give bonding with...
Figure1fshows the most stable molecular configuration of the C60monolayer predicted by DFT. The orientation of C60molecules within the monolayer is similar to that of isolated C60molecules on BP, with the bottomh:hbond almost parallel to the substrate P-P bond with an angle of 1.6° between th...