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Roman F. Nalewajski Sebastito J. Formosinho Ant
nio J.C. Varandas Janusz Mrozek 《International journal of quantum chemistry》1994,52(5):1153-1176
The recently introduced set of the quadratic, two-electron covalent and ionic valence indices is used to investigate the bond-breaking–bond-forming (BB-BF ) process in an atom exchange reaction between H2 and X (X = H, F—I) as well as in the O2—H system. Valence changes accompanying selected charge reorganizations are examined within the three-orbital model and valence diagrams for symmetric transition states (TS s) are given. The UHF valence data for Li2O and CO2 and the H—H—X, O—O—H, and O—H—O (ABC) TS s (collinear and angular) are reported and compared to valence data in the separated fragments limits (SFL ), AB and BC. The overall valence, ν(ABC), and the total (ionic plus covalent) diatomic valences, νAB and νBC, are used as measures of the overall bond-order in a concerted BB–BF reaction, to test the postulate of the bond-energy–bond-order (BEBO ) model. In collinear TS s of H2X, ν ? ?1, i.e., one bonding electron pari, is found to be roughly preserved, whereas in the angular H2X and in collinear O—H—O TS s, the effect of increased valence at the saddle-point is observed, relative to that of diatomic fragments (reactiants or products). For the angular O—O—H TS , a similar increase in | ν (ABC)| relative to both O2 and OH SFL s is detected; smaller changes relative to the O2 data are found in the collinear TS . This observation is in agreement with earlier predictions from the intersecting-state model. The relative diatomic valences, ν/ν and ν/ν, are shown to conserve the overall relative bond multiplicity around 1 in both collinear and angular TS s of the H2—X systems. © 1994 John Wiley & Sons, Inc. 相似文献
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We report on a global potential energy hypersurface for the upper sheet of the lowest triplet state of H3+. The analytic representation is based on the double many-body expansion theory. The ab initio data points, calculated with a large cc-pV5Z basis, are represented with a root mean square deviation of only 5.54 cm(-1) in the energy region below the H(+)+2H(2S) dissociation threshold. The quasi-bound vibronic states supported by this surface have also been calculated. 相似文献
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CM Silva MF Duarte ML Mira MH Florêncio K Versluis AJ Heck 《Rapid communications in mass spectrometry : RCM》1999,13(12):1098-1103
Fast atom bombardment, combined with high-energy collision-induced tandem mass spectrometry, has been used to investigate gas-phase metal-ion interactions with captopril, enalaprilat and lisinopril, all angiotensin-converting enzyme inhibitors.Suggestions for the location of metal-binding sites are presented. For captopril, metal binding occurs most likely at both the sulphur and the nitrogen atom. For enalaprilat and lisinopril, binding preferably occurs at the amine nitrogen. Copyright 1999 John Wiley & Sons, Ltd. 相似文献
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Let ACD(M,SL(d,R)) denote the pairs (f,A) so that f ∈ A ⊂ Diff1(M) is a C1-Anosov transitive diffeomorphisms and A is an SL(d,R) cocycle dominated with respect to f. We prove that open and densely in ACD(M,SL(d,R)), in appropriate topologies, the pair (f,A) has simple spectrum with respect to the unique maximal entropy measure μf. Then, we prove prevalence of trivial spectrum near the dynamical cocycle of an area-preserving map and also for generic cocycles in AutLeb(M) × Lp(M,SL(d,R)). 相似文献
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B. R. L. Galvão J. A. Corzo‐Espinoza P. J. S. B. Caridade A. J. C. Varandas 《国际化学动力学杂志》2011,43(7):345-352
Quasiclassical trajectories have been run to study the fundamental one‐quantum vibrational transition formed from collisions of ground‐state nitric oxide with atomic oxygen at temperatures of 500, 750, and 1000 K. Two adiabatic potential energy surfaces of different symmetry (2A′ and 2A″ of NO2) have been utilized. The rate constant for the title process is given along with the rotational distributions, and the results shown to corroborate previous atmospheric models that describe the nascent state by a Maxwell–Boltzmann distribution at the local temperature. © 2011 Wiley Peiodicals, Inc. Int J Chem Kinet 43: 345–352, 2011 相似文献
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A global ab initio potential energy surface is proposed for the water molecule by energy-switching/merging a highly accurate isotope-dependent local potential function reported by Polyansky et al. [Science 299, 539 (2003)] with a global form of the many-body expansion type suitably adapted to account explicitly for the dynamical correlation and parametrized from extensive accurate multireference configuration interaction energies extrapolated to the complete basis set limit. The new function mimics also the complicated Sigma/Pi crossing that arises at linear geometries of the water molecule. 相似文献
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