(57)4467〉. Minor applications are available for other semiempirical methods in the studies of polymers. Molecular properties ofconjugated polymerscontaining the furan nucleus have been evaluated using the CNDO method, e.g.hyperpolarizabilities〈91JCS(F2)3009〉,valence bandsXPS spectrum〈93CPH(175)283...
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... EW Thulstrup,H Johansen - 《Physical Review A》 被引量: 29发表: 1972...
ChemInform Abstract: MOLECULAR ORBITAL STUDY OF PF2CN AND ITS INVERSION BARRIER AS COMPARED WITH PF3doi:10.1002/chin.197339297organo﹑hosphorus compounds, acyclic C derivativesstructure (organic substances)WILLIAM ROY HALLHENDRIK F. HAMEKAJohn Wiley & Sons, LtdChemischer Informationsdienst...
Molecular orbital (MO) theory predicts theO22+(a +2 CHARGE) ion has a bound order of ? Bond Order: The bond order of a certain species is determined by writing the molecular orbital configuration of that species which helps in determining the number of bonding and...
Molecular orbital studies of conformation 来自 Elsevier 喜欢 0 阅读量: 16 作者: J.A. Pople 摘要: The application of single-configuration molecular orbital theory to the conformations of small organic molecules is reviewed. Emphasis is laid on systematic ab initio studies using simple gaussion-...
Molecular orbital studies of enzyme activity: I: Charge relay system and tetrahedral intermediate in acylation of serine proteinases The charge relay system and its role in the acylation of serine proteinases is studied using the partial retention of diatomic differential overlap (PRDDO)... S Scheine...
With one electron introduced with each pz orbital, the lower molecular orbital (MO) will be doubly occupied (highest occupied molecular orbital, HOMO), while the upper antibonding molecular orbital is unoccupied (LUMO, lowest unoccupied molecular orbital). As the chain is extended to grea...
However, when molecular symmetry is broken by tautomeric exchange of the inner nitrogen hydrogens in the free-base porphyrin with a corner-type quinoxaline substitution pattern, the pi-radical anion becomes confined so that one quinoxaline group is omitted from spin delocalization. This indicates the...
Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water: Assignment of the local molecular orbital symmetry Abstract The polarization dependence of the split two peaks in the lone-pair region in the x-ray emission spectra has been determined at several different ... T Toku...
An AB initio molecular orbital study of the PF2 radicaldoi:10.1016/0009-2614(74)80217-4Gaussian orbital calculation of the ESR coupling constants in the PF2 radical are presented, in excellent agreement with experiment.J.C.CobbandA.Hinchliffe...