Hence, the main goal of this paper is to carry out a systematic research on the C2H4+ ? C2H2+ + H2 dissociative process using quality electronic structure calculations to determine the least energy pertinent pathway and to characterize the stationary points along this pathway. Geometry optimization...
JG Norman - 《Journal of Chemical Physics》 被引量: 191发表: 1974年 Theoretical study of the geometry of PH3, PF3 and their ground ionic states The geometries of PH3, PF3 and their ground ionic states have been calculated using ab initio SCFMO wavefunctions. All four species a... Leon...
In addition, an ab initio LCAO-MO-SCF calculation was carried out on butane, the geometry of which was chosen so that the two middle carbon atoms and their four associated hydrogens exhibited exactly the same coordinates as those of a C2H4 segment ofcyclopropane, A difference plot between ...
NG-QTAIM has quantified the effect of a varying E-field on the electronic charge density of the ethene molecule, that does not sigificantly alter the molecular geometry. We find that for the C1-C2 BCP bond-path that is parallel to the ±Ex-field the associated {q,q′} path-packet shi...
(The symmetry in the equilibrium geometry, defined by the input Schönfliess symbol, is used to enhance efficiency and stability in the construction of the matrix of Force constants). CHARGE and SPINPOLARIZATION vs. IRREPOCCUPATIONS¶ The contents of the data block of IRREPOCCUPATIONS, if ...
Significant changes in the geometry of the ethylene molecule upon complexation (elongation of the CC bond, pyramidalization of the CH[SUB2] groups) are consistent with the formation of a chemical bond between fragments. The overall interaction is rather weak because bonding is derived from the ...
The crystal structures of 5aa, 5ab, 5ba, 6aa and 8aa have been determined. The experimental geometry is rationalised in terms of two limiting structures with -·4:·1 and -·5:·1 coordination of the bridging cyclopentadienylidene ligand. On the basis of the 18 valence electron rule, ...
The adsorption of C 2H 4 on the FeNi(1 1 1) alloy surface has been studied by ASED-MO tight binding calculations. The C 2H 4 molecule presents its most stable geometry with the C C bond axis parallel to the surface along the [1, 1, 0] direction, bonded on top Fe atom and ...
The present research is divided into two partsfirst, detailed analysis of geometry and electronic structure of small naked clusters Crn (n = 2–5) as nanoparticles have been investigated. According to our results, dimer-growth character is suggested for ground state geometries. Transition from ...
Electronic Structure of Donor-Spacer-Acceptor Molecules of Potential Interest for Molecular Electronics. IV Geometry and Device Properties of P3CNQ and Q3CNQ, Chem. Phys. 1996, 196, 423-426.Broo A,Zerner M C.Electronic structure of donor-spacer-acceptor molecules of potential interest for ...