Molecular Orbital MethodSurface PropertiesA charge self-consistent molecular orbital calculation is performed to examine the chemisorption properties of CO on Cu(100) surface. It is found that 1-, 2- and 4-fold sites are all possible and Co is perpendicular to the substrate with carbon bonds ...
A molecular orbital study was mode, using an atom superposition and electron delocalization (ASED) technique, to examine the chemisorptive properties of CO on a Pt(111) surface in the presence of coadsorbed potassium atoms. To understand the effect of preadsorbed K on CO chemisorption, we have...
A molecular orbital model is proposed for correlating the structure and bonding in adducts of diatomic molecules with low spin cobalt(II) and iron(II) ... BB Wayland,JV Minkiewicz,ME Abd-Elmageed - 《Cheminform》 被引量: 446发表: 1974年 Synthesis, physical properties and structural characteri...
在20世纪90年代,康奈尔大学的研究生Greg Landrum独立地对Hoffmann小组的扩展Hückel计算程序进行了彻底的重写;结果被称为YAeHMOP(Yet Another extended Hückel Molecular Orbital Program),而且您今天仍然可以免费获取它。随后,著名的Hoffmann小组的另一名成员Wingfield Glassey添加了COHP功能。最近,COHP分析已经被实现到SIEST...
The electronic influence of a W substrate on the CO chemisorptive properties of a Pd overlayer has been studied using a semiempirical molecular orbital formalism. The CO/Pd/W(110) system has been examined in relation with CO/Pd(100) and CO/W(110). Our results support previous experimental ...
A molecular-orbital study (quasirelativistic INDO/1 method) rationalizes this behaviour and maps the reaction path of the hydrogen transfer over the molecular skeleton.doi:10.1080/00958979408024272Bo?a, RomanHvastijová, MáriaKohout, Ji?íTaylor & Francis GroupJournal of Coordination Chemistry...
Molecular Orbital View of Chemisorbed Carbon Monoxide Carbon monoxide chemisorbed on metals is considered in the light of Hückel molecular orbitale for the metal-carbon-oxygen bonds. The Hückel molecular orbitals predict the existence of a partially filled π-molecular orbital which incre... Blyhold...
Densityfunctional theory (DFT) and correlated molecular orbitalelectronic structure calculations were used to study the Al + CO 2 → AlO + CO reaction on the electronic ground-statepotential-energy surface (PES). Geometries were optimized using DFT(M11/jun-cc-pV-(Q+d)-Z) and more accurate en...
(Supplementary Fig.14and Supplementary Table4). In addition, density functional theory (DFT) calculations (Fig.4f) showed that the lowest unoccupied molecular orbital (LUMO) of TPE was calculated to be −1.39 eV, and the highest occupied molecular orbital (HOMO) was calculated to be only ...
Extended Hückel molecular orbital calculations on [Mo{(1,2,3-η)-trans-CH2CHCCH2}(CO)2(η-C5Me5)] using the complete set of crystallographic coordinates shows that reaction with protons should occur on the end carbon of the butadienyl ligand to form a cationic η3-vinylcarbene complex....