Abinitio molecular orbital calculations are reported for SF4 (both C2v and C4v symmetries), SOF2, and SO2F2. Geometry searches were conducted using the STO-3G* basis set; the energies were recalculated at the predicted equilibrium structures also using STO-3G and 44-31G, and the latter ...
有几个原子轨道就可以可组合成几个分子轨道,其中有一部分分子轨道分别由对称性匹配的两个原子轨道叠加而成,两核间电子的概率密度增大,其能量较原来的原子轨道能量低,有利于成键,称为成键分子轨道(bonding molecular orbital),如σ、π轨道(轴对称轨道);同时这些对称性匹配的两个原子轨道也...
The structure and stability of BF molecule have been predicated by means of ab initio molecular orbital methods.The results show that the linear FBBF that has D symmetry and Σ electronic state is the most stable isomer.The F—B and B—B bond distances are 0.12942 and 0.14820 nm at UCCSD...
Ab Initio Calculations of Barriers to Internal Rotations of CH3 CH3, CH3NH2, CH3OH, N2 H4, H2O2 and NH2 OH. J. Chem. Phys. 1967, 46, 3941–3947. [Google Scholar] (a) Fink, W. H; Allen, L. C. Origin of Rotational Barriers I. Many-Electron Molecular Orbital Wave Functions for ...
Molecular-Orbital Calculations on Inelastic Ne-Ne+Collisions A series of ab initio Hartree-Fock calculations have been performed for the systems Ne2, Ne2+ and Ne2++ for different values of the interatomic distance R... E.,W.,Thulstrup,... - 《Phys.rev.a》 被引量: 30发表: 1972年 Molec...
卤素卤素F2电解法制备F2低温75oC
Molecular orbital studies on nucleoside analogs II. Conformation of 6-azapyrimidine nucleosides Molecular orbital studies on nucleoside analogs. II. Conformation of 6-azapyrimidine nucleosides. Biochim Biophys Acta. 1978 Apr 27; 518 (2):193–204... C Mitra,A Saran - 《Bba》 被引量: 13发表: ...
molecular orbital 分子轨道 molten 熔化 non-contuctor 非导体 non-linear molecule 非直线分子 non-metallic element 非金属元素 non-polar molecule 非极性分子 non-stick properties 不黏性 nylon 尼龙,聚酰胺纤维 octahedron 八面体 ...
We evaluate the performances of ab initio G W calculations for the ionization energies and highest occupied molecular orbital-lowest unoccupied molecular o... X Blase,C Attaccalite,V Olevano - 《Physical Review》 被引量: 0发表: 2011年 First-principles study of electronic, vibrational, elastic, ...
MOLECULAR STRUCTURE, NATURAL BOND ORBITAL, SUBSTITUENT EFFECT AND CHEMICAL REACTIVITY ANALYSIS OF TERMINAL BORYLENE RUTHENIUM COMPLEXES: Ru(PH3)... The influence of solvent on the structure and properties of X = H structure has been studied. Time-dependent density functional theory (TD-DFT) is use...