In order to understand the details of the coadsorptive interaction and its consequences for molecular geometries ab initio Hartree-Fock cluster calculations are performed on CH CNK model systems. Full geometry optimizations of the CH CN molecule with and without the coadsorbate confirm the decreased ...
The geometry of the four groups around the tin atom is approximately tetrahedral; thus, anomalous spectral properties of this compound cannot be attributed to molecular distortions of the normal tin geometry.Access through your organization Check access to the full text by signing in through your ...
Molecular structures of Se(SCH3)2 and Te(SCH3)2 using gas-phase electron diffraction and ab initio and DFT geometry optimisations. The molecular structures of Se(SCH(3))(2) and Te(SCH(3))(2) were investigated using gas-phase electron diffraction (GED) and ab initio and DFT geometry ...
Geometry optimization and fr... Bhupesh,Kumar,Mishra - 《Journal of Molecular Modeling》 被引量: 0发表: 2014年 A systematic computational study on the reactions of HO2 with RO2: The HO2 + CH3O2(CD3O2) and HO2 + CH2FO2 reactions A systematic theoretical study of the reactions of HO2 ...
of the structural properties of these systems, we have performed a theoretical study of the molecular and dissociative adsorption of dimethyl disulfide on Au(111) as a function of coverage (0.25 ≤ ≤ 1), using gradient-corrected density functional (DFT) calculations with a slab geometry. For...
The crystal and molecular structure of[C5H4C(CH3) (C3H7) CH2 - CH = CH2] Gd(OH) Cl · 2MgCl2 · 4THF are reported. The crystallographic data are as follows: triclinic, space group P1, a = 1.2757(3), b = 1.3571 (3) , c = 1.3725(3)nm , α = 69.22(3) , β = 84.91(3...
To solve the question, we need to analyze the statements provided in the context of the passage. The passage discusses dipole moments, intermolecular forces, and the effects of formal charges on atomic orbitals. Let's evaluate each statement step by s
The nature of interactions between ethanol and carbon dioxide has been characterized using simulations via the Car−Parrinello molecular dynamics (CPMD) ... M Saharay,S Balasubramanian - 《Journal of Physical Chemistry B》 被引量: 14发表: 2006年 Structural Stability and Oxygen Permeation Properties...
The observed results for N(CH3)3 are contrary to predictions based on commonly used intuitive arguments involving lone pairs, molecular geometry and hybridized orbitals. The present work is supportive of the view that CH3 groups are intrinsically more electron attracting than H when bonded to N.A...
Energies and structures of several conformations of the two tautomeric forms of this molecule (the thiol and thion forms) determined by gradient geometry refinement are reported, and some conformationally dependent local geometry trends are discussed. The results are compared with available data on ...