Harahsheh, Tareq K.Elsevier B.V.Computational & Theoretical ChemistryJ.N. Dawoud, I.I. Fasfous, T.K. Harahsheh, Structure and potential energy surface of Na+/0A(O2)n (n = 1-3) complexes, Comput. Theoret. Chem. 1027 (2014) 62-72....
Analysis of the data for all three isotopic species results in the following two‐dimensional potential energy surface:V(cm− 1)=2.08×105 x 4 1−0.005×105 x 2 1 +0.547×105 x 2 2+1.70×105 x 2 1 x 2 2 where x 1 and x 2 are the ring‐puckering and ring‐twisting ...
Scattering study of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction on an ab initio based analytical potential energy surface A three-dimensional potential energy surface for the endoergic reaction Ne+H 2 + 鈫扤eH + +H in the 2 A?lt;/i> ...
The molecular potential energy surface governs the motion of the atomic nuclei for a molecule in an isolated electronic state. For a molecule of N atoms, this surface is a function of 3N-6 internal coordinates which determine the shape of the molecule. For molecules undergoing chemical reaction,...
Quasi-classical trajectory dynamical calculations of the title reactions have been performed on an accurate NH2 potential energy surface [Poveda LA, Varandas AJC, Phys Chem Chem Phys 7:2867,2005] over the collision energy range of 25-80 kcal mol-1. The reaction cross sections, variation o...
Scattering Resonance States and Partial Potential Energy Surface of Reaction I + HI ( v = 0 ) → IH ( v' = 0 ) + Iof,帮助,and,AND,STATE,And,state 文档格式: .pdf 文档大小: 195.84K 文档页数: 4页 顶/踩数: 0/0 收藏人数:
Calculation of the complete-active-space self-consistent-field potential-energy surface, the dipole moment surfaces, the rotation–vibration energies, and ... The present work reports an ab initio calculation of the potential-energy surface and corresponding dipole moment surfaces for the C3 molecule ...
To investigate the difference in the outermost layer between the (1 01¯0) and (0 0 0 1)surfacesof MB2(M=Hf, Ta), we calculated the surfaces with first-principles. The relationships between surface energy and the chemical potential of boron show that both the stable HfB2(1 01¯0)...
A b i n i t i o multiconfiguration self‐consistent field (MCSCF) and configuration interaction (CI) calculations have yielded an activation energy of 80.9±3.0 kcal/mol for the dissociation of formaldehyde to H2 and CO on the ground statepotential energy surface. The error limits are estimate...
The potential energy surface minima of neutral copper sulfide clusters have been explored using the Coalescence Kick global optimization method and combined with a DFT approach27. The calculated HOMO-LUMO gap (1.3 to 3.3 eV) showed that the (CuS)n clusters can be considered as a suitable ...