Additionally, Sn4+-doping induce local micro-strain and a decreased Fe-O bond ordering. When Be2+ was co-doped with Sn4+-doped α–Fe2O3 photoanodes, the conduction band recovered its original state, without localized impurities peaks, also a reduction in micro-strain and increased Fe-O ...
It is shown that very large contracted basis sets are required in order to obtain a good value of the dissociation energy. The electronic energy curve is repulsive in the bond region if only s and p orbitals are used, and f and g orbitals account for about one half of the total ...
Intermolecular potential for alkaline-earth metal (Be2+,Mg2+, andCa2+) cations in water has been derived using the atom-bond electronegativity equalization... ZZ Yang,X Li - 《Journal of Chemical Physics》 被引量: 175发表: 2005年 First-Principles IonWater Interaction Potentials for Highly Charge...
For the 2Σ+ ground states of the ions Li2+, Li2, and Be2+, the dependence of the magnetic moment (parametrized by g-shifts) on the bond length R was studied at the ROHF level. The Δ g-values were calculated via a perturbative approach (complete to second order in Breit-Pauli int...
The nature of the unusual cation–π interactions between cations (H+, Li+, Na+, Be2+ and Mg2+) and the electron-deficient B=B bond of the triplet state HB=BH (3Sg- {}^3\Sigma_g^{-} ) was investigated using UMP2(full) and UB3LYP methods at 6–311++G(2df,2p) and...
The analyses of natural bond orbital (NBO) and electron density shifts have revealed the nature of the cation-pi interaction and explained the origin of B B bond contraction.Cao, DLRen, FDLiu, SNChen, SSJournal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic,...
Geometries and binding energies of Be2+ (CO)1–3complexes have been determined at the level of MP2/aug-cc-pVTZ method. Binding energy increases linearly with the number of CO molecules in these complexes.Our results show that the sequential bond dissociation energy follows the order:Be2+·CO\...
The atoms in molecules (AIM) theory has been applied to convince covalent interaction in the H + complexes and confirm that the electron-deficient B B triple bond can be as the strong π-electron donor in the cation–π interaction. The analyses of natural bond orbital (NBO) and electron ...
For the 2Σ+ ground states of the ions Li2+, Li2, and Be2+, the dependence of the magnetic moment (parametrized by g-shifts) on the bond length R was studied at the ROHF level. The Δ g-values were calculated via a perturbative approach (complete to second order in Breit-Pauli...
The atoms in molecules (AIM) theory has been applied to convince covalent interaction in the H+ complexes and confirm that the electron-deficient BB triple bond can be as the strong π-electron donor in the cation–π interaction. The analyses of natural bond orbital (NBO) and electron ...