摘要: Ab initio SCF—MO calculations are presented for H2CN, H2CC, H2BO and H2CO+, including geometry optimization. One-electron properties are presented and compared with experiment where possible, particularly ESR hyperfine data.关键词:
An ab initio Hartree-Fock method and the 6-31++G** basis set were used to optimize the geometry at 10 points along the pathway of the reaction system H + H CO → H CO . A topological analysis of the electron density calculated using the same basis set and second-order Moller-Plesset...
The nature of the interactions is probed by a variety of means, including electrostatic potentials, AIM, NBO, energy decomposition, and electron density redistribution maps. The most stable dimer is strongly bound, with an interaction energy exceeding 10 kcal mol(-1). Trimers adopt the geometry ...
The potential energy and surface dipole were calculated as a function of the geometry of the coadsorbed systems using the cluster method and theoretical oscillation frequencies and work function changes were compared with experiment. It was found that the K fills unoccupied Pt 5 d states and reduce...
图2 H2CO…ClF 卤键体系的分子图(小黑点表示键鞍点) 和电子密度 Laplacian 量▽2ρ 等值线图 Fig.2 Molecular graphs and contours of Laplacian of electronic density of halogen-bonded complex of H2CO…ClF Small circle dots at the bonds represent critical points; ▼ represents electron-rich regions, ...
exchange鈥恈orrelation potential), Mo/ller鈥揚lesset MP2 to MP4 (SDTQ), coupled cluster with single and double excitations (CCSD) and CCSD with perturbative triple excitation [CCSD(T)] levels of theory were applied in studies of the molecular geometry and stability of the H2CO...HCl ...
活化没有明显影响.Cu111表面的桥位或三重穴位hcp和fcc垂直吸附H2时溶剂化效应 能明显提高H2的活化程度但降低H2的吸附稳定性在液体石蜡中当H2平行Cu111表 面吸附时溶剂化效应使H—H键断裂一个H原子吸附在fcc位另一个吸附在hcp位.关 键词密度泛函理论CO分子H2分子Cu111表面溶剂化街型挤掷嗪臤 641COandH2...
and W. Then, the final products can be obtained after thermal annealing treatment in an NH3atmosphere at elevated temperatures (see details in Methods). The morphology and structures are characterized using field-emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM) and...
Ab initio SCF—MO calculations are presented for H2CN, H2CC−, H2BO and H2CO+, including geometry optimization. One-electron properties are presented and compared with experiment where possible, particularly ESR hyperfine data.AlanHinchliffe
The nature of the interactions is probed by a variety of means, including electrostatic potentials, AIM, NBO, energy decomposition, and electron density redistribution maps. The most stable dimer is strongly bound, with an interaction energy exceeding 10 kcal mol(-1). Trimers adopt the geometry ...