简称 HOMO ）和最低未占据（ lowest unoccupied molecular orbital ），简称 LUMO )，称为前线分子轨道。
The theoretical study of reaction between PH2 and NO on the ground state potential energy surface is reported by using molecular orbital ab initio calculation and density function theory (DFT). Equilibrium structural parameters, harmonic vibrational frequencies, total energies and zero point energies of...
Semiempirical molecular orbital methods (PM3, INDO, ZINDO/S) have been used to calculate the effects of local electric fields and of hydrogen bonding on the g and hyperfine tensors of a nitroxide spin label model system. The results yield a linear correlation between the two principal tensor ...
Using quantum-chemical calculations we have carried out an analysis of frontier molecular orbital interactions in the [2+3] cycloaddition reactions of nitroethene with diarylnitrones. In all cases the primary orbital effects and coulombic interactions favored the corresponding 4-nitroisoxazolidines.DOI...
The spectral features of these associates are generally similar to those for [1:1] and [2:1] nitrosonium complexes with mononuclear alkyl-substituted benzenes, and they are appropriately described within the LCAO molecular-orbital methodology and the Mulliken (charge-transfer) formulation of donor/...
Ab initio molecular orbital theory has been used to study the association reaction of SO₃ with H₂O to form H₂SO₄. The calculated structure and ... TS Chen,PLM Plummer 被引量: 12发表: 1985年 Secondary ion emission induced by fission fragment impact in CO---NH and CO---NH--...
An ab initio molecular orbital study of potential energy surface of the NH2+NO2 reaction Potential energy surface of the reaction of NH2with NO2has been studied at the QCISD(T)/6‐311G(d,p)//MP2/6‐311G(d,p)+ZPC[MP2/6‐311G(d,p)] andGAUSSIAN2 (... AM Mebel,CC Hsu,MC Lin...
由于轨道相互作用造成的密度变化是下式的Δρ_orb,这叫做轨道变形密度(orbital deformation density)。φ(i)和v(i)分别代表第i个NOCV轨道波函数和它的本征值,N是所有NOCV轨道的数目。 由上式可见,NOCV理论可以把轨道相互作用造成的密度变化分解为各个NOCV轨道的贡献,贡献的权重就是NOCV轨道的本征值。通常在研...
-molecular orbital study of the RXNO, 2 RXONO (X = 0, S) rearrangement, a reaction of potential biological significanceThe rearrangement of organic thionitrate to sulfenyl nitrite potentially mediates the release of nitric oxide from organic nitrates, such as nitroglycerin, in the presence of ...
A thorough analysis of the computed values as well as comparison of unrestricted and orbital-restricted calculations revealed that the polarization contribution to a(Sc) is about −10 Gauss and does not depend on the cluster orientation. Dependence of the predicted a(Sc) values on the density ...