The bonding in the molecule ion VO(H2O)(5)(2+) is described in terms of molecular orbitals. In particular, the most significant feature of the electronic structure of VO2+ seems to be the existence of considerable oxygen to vanadium pi-bonding. A molecular orbital energy level scheme is ...
Results have been compared with large-scale CI calculations, with IVO calculations, and with those of Mrozek and Golebiewski obtained by the 2 × 2 rotation method applied to orbitals. It is concluded that the PUHF method may provide the most useful alternative to large-scale CI for ...
the diversity behind evolution weighs strongly with the authors, for which the importance of "flow" appears as the government of biooligomer assembly. (The author also used "biooligomer" rather than common "biomolecule" to underscore the significance of "assembly...
We used the self-consistent method-based density functional theory (DFT) and non-equilibrium Green's function (NEGF) to simulate molecular transport. Our n... H Chen - 《物理学前沿》 被引量: 3发表: 2009年 Van der Waals corrected DFT study on the adsorption behaviors of TiO2 anatase nanopa...
For these the standard method is the complete active space approach, CAS (CASSCF, complete active space SCF). This is a limited version of configuration interaction, in which electrons are promoted from and to a carefully chosen set of molecular orbitals. For systems with heavy atoms we often ...
The thermodynamic properties of PT have been reported [1], and the structure of PT as well as the effect of including electronegative nitrogen atoms in the arene rings of PT have been studied using the ab initio method at the B3LYP/(6-31+G)+d basis set level [2]. But there is ...
For these the standard method is the complete active space approach, CAS (CASSCF, complete active space SCF). This is a limited version of configuration interaction, in which electrons are promoted from and to a carefully chosen set of molecular orbitals. For systems with heavy atoms we often ...
PACS. 34.50.Fa Electronic excitation and ionization of atoms (including beam-foil excitation and ionization)[:AND:] 34.80.Kw Electron-ion scatteringexcitation and ionizationRelativistic distorted-wave method was used to calculate the electron impact excitation collision strengths for transitions 2 s2 1 ...