论文部分内容阅读
The axially chiral C3/C2 B39-are the second experimentally observed borospherenes after D2d B40-/0.
Electronic structures and electronic spectra of the exohedral metalloborospherene Li&B39:a first-pri
【摘 要】
：
The axially chiral C3/C2 B39-are the second experimentally observed borospherenes after D2d B40-/0.
【机 构】
：
Nanocluster Laboratory,Institute of Molecular Science,Shanxi University,China
【出 处】
：
The 15th ICQC International Congress of Quantum Chemistry(第1
【发表日期】
：
2015年5期
其他文献
Mulliken population analysis,while simple and mathematically elegant,often gives chemically unreasonable charges and erratic trends for large basis sets,especially if the basis sets include diffuse fu
会议
The vibrational spectrums of both isolated and crystalized aniline and acetanilide molecules are investigated using DFT method.The vibrational spectrums of isolated acetanilide(ACN)molecular obtained
会议
Nuclear quantum effect on the double proton transfer of the formamidine-formic acid complex:gas phas
Double proton transfer in the formamidine-formic acid complex at room temperature has been investigated with ab initio path integral molecular dynamics(PIMD) simulations.
会议
Ground and excited states of [ReCl(CO)3(diimine)] and [W(CNAr)6] complexes:Computational spectroscop
Photophysical behavior of Re(I) tricarbonyl diimine complexes strongly depends on the coordination sphere,variations of which control character of the lowest lying excited states and their relative en
会议
Adapting algebraic diagrammatic construction schemes for the polarization propagator to multi-refere
Most of chemistry,focuses on molecular reactions,in which chemical bonds are broken and formed,which naturally leads to substantial multi-reference character of the electronic wavefunction.
会议
A new internally contracted MRCI program has been recently implemented by our Xian-CI group based on Graphical Unitary Group Approach(GUGA) and hole-particle symmetry.
会议
Localized molecular orbitals(LMO) not only serve as an important bridge between chemical intuition and molecular wave functions but also can be employed to reduce the computational cost of many-body m
会议
The generalized energy-based fragmentation(GEBF) approach[1] has been implemented for the explicitly correlated second-order M(o)ller-Plesset perturbation theory F12(MP2-F12) method,coupled-cluster wi
会议
An efficient implementation of the local excitation approximation(LEA) of timedependent density functional theory(TDDFT)or time-dependent Hartree-Fock,(TDHF)(or configuration interaction singles,CIS)
会议
Boronyl as a terminal ligand in boron oxide clusters:Hexagonal ring C2v B6O4 and ethylene-like D2h B
Considerable recent research effort has been devoted to the development of boronyl(BO) chemistry.
会议