localized molecular orbitalscanonical molecular orbitalsThe homonuclear diatomic molecules are the simplest systems having both the framework and the lone pair orbitals na and b for investigating their through space and through bond interaction. The striking orbital energy order ng na+ nb > nn na - ...
Molecular orbital (MO) theory predicts theO22+(a +2 CHARGE) ion has a bound order of ? Bond Order: The bond order of a certain species is determined by writing the molecular orbital configuration of that species which helps in determining the number of bonding and ...
We report an accurate coefficient of the leading third order energy (proportional to R − 1 1) of the H(1s)–H(1s) van der Waals interaction based on the very accurate first order perturbationwave function obtained recently by using the momentum space technique.关键词:Van der Waals forces...
In the molecular orbital theory, two atomic orbitals of valence electrons of similar energy and orientation form a bond. Molecular orbital arises from two atomic orbitals, which have to be conserved. So, there is a bonding orbital and an antibonding orbital. The bonding orbital is a three-dimen...
Use the appropriate molecular orbital energy diagram to write the electron configuration for He_2. Calculate the bond order of the given species, and predict if it exists or not. What atomic or hybrid orbitals make up the ? bond between C_1 and C_2 in dichloroethylene, CH...
An energy decomposition analysis for second-order M?ller-Plesset perturbation theory based on absolutely localized molecular orbitals. J. Chem. Phys. 2015, ... Head-Gordon,Martin,Thirman,... - 《Journal of Chemical Physics》 被引量: 4发表: 2015年 加载更多来源...
Both types of quadrupolar orders are stabilized by intersite electronic interactions alone. Coupling with lattice deformations then lowers the relative energy of the \({q}_{{x}^{2}-{y}^{2}}^{[001]}\) to the extent that it forms the ground state, in agreement with the experimental ...
of physical phenomena.The caustic phenomena have been observed in diverse fields, including acoustics, radio propagation, as well as high-order harmonic generation (HHG).When an atom is irradiated by a femtosecond laser, caustic effects occur at the cut-off energy of HHG.At this critical point,...
The closed-shell version of the Coester-Kümmel theory is studied from the standpoint of complete fourth-order calculation of the correlation energy by MBPT. From the example of the LiH and H 2O molecules it is demonstrated that the largest part of the fourth-order correlation energy is accoun...
Institute of Energy, Hefei Comprehensive National Science Center, Hefei, China Yuqiao Guo, Changzheng Wu & Yi Xie Anhui Province Key Laboratory of Condensed Matter Physics at Extreme Conditions, High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei, China ...