標(biāo)題: Titlebook: Applied Quantum Chemistry; Proceedings of the N Vedene H. Smith,Henry F. Schaefer,Keiji Morokuma Conference proceedings 1986 D. Reidel Publ [打印本頁] 作者: 是消毒 時間: 2025-3-21 16:08
書目名稱Applied Quantum Chemistry影響因子(影響力)
作者: FACET 時間: 2025-3-21 23:14
A. Romano,V. Rossini,A. Servidack) has been studied. The reaction pathways of two chemical reactions have been studied by means of finding the coordinate-independent “reaction path” —IRC (intrinsic reaction coordinate proposed by Fukui). The reactions studied by such method are the rearrangement of vinylidene to acetylene and 1,2-cyclo-addition of singlet oxygen to vinylamine.作者: 責(zé)難 時間: 2025-3-22 00:31
Environmental Impact Assessmentnes which ultimately yield cyclopentadienyl complexes. One path involves coordination and direct collapse to the cyclopentadienyl complex. The acetylene inserts into a W-C bond in the other path yielding a tungstenabenzene intermediate.作者: 上下倒置 時間: 2025-3-22 06:52
Quantum Chemical Studies on Reaction Mechanism and Reaction Path,ck) has been studied. The reaction pathways of two chemical reactions have been studied by means of finding the coordinate-independent “reaction path” —IRC (intrinsic reaction coordinate proposed by Fukui). The reactions studied by such method are the rearrangement of vinylidene to acetylene and 1,2-cyclo-addition of singlet oxygen to vinylamine.作者: LVAD360 時間: 2025-3-22 09:03
Bonding and Reactivity of Tungstenacyclobutadiene Complexes,nes which ultimately yield cyclopentadienyl complexes. One path involves coordination and direct collapse to the cyclopentadienyl complex. The acetylene inserts into a W-C bond in the other path yielding a tungstenabenzene intermediate.作者: Fluctuate 時間: 2025-3-22 14:05
Conference proceedings 1986f Pacific Basin Societies, 16-21 December 1984, in Honolulu, Hawaii. The Symposium was held in honour of the five Nobel Laureates who have contributed so extensively to the development of Applied Quantum Chemistry. K. Fukui, G. Herzberg, R. Hoffmann, W.N. Lipscomb and R.S. Mulliken. Professors Fukui作者: aggrieve 時間: 2025-3-22 17:23 作者: arousal 時間: 2025-3-22 22:00 作者: exceptional 時間: 2025-3-23 04:00
Very Accurate Coupled Cluster Calculations for Diatomic Systems with Numerical Orbitals,at it is meaningful to use these techniques to obtain correlated electron affinities for excited states of diatomic molecules. The first results for excited state affinities are reported for BeO and LiH.作者: 功多汁水 時間: 2025-3-23 09:09 作者: Explicate 時間: 2025-3-23 12:26 作者: ordain 時間: 2025-3-23 14:45
On the Uranium-To-Carbon Bonds in Cp3UL Complexes,al π interactions indicating the presence of partial U-C multiple bond character. An analysis is also presented of the similarities and differences in the σ and π bonding capabilities of the organic ligands to U and a typical d transition metal, Fe.作者: sterilization 時間: 2025-3-23 20:23 作者: Thyroid-Gland 時間: 2025-3-24 00:15
Environmental Impact Assessmenthe MC SCF results: R. = 3.640 a., E. =-681.5739 h, and D. = 3.76 eV. The obtained wave-functions were used to calculate values of selected one-electron properties at a large number of internuclear distances.作者: Prologue 時間: 2025-3-24 04:32
The Impact of EIA on Decisionmakinght into formation and bonding. These features will be discussed in terms of the results of our “ab initio” Hartree-Fock-Slater calculations for orbital eigenvalues, overlap populations, charges, excitation energies and conformational energies for, among others, the systems S.N.., (H.P)S.N., (H.P).SN.., S.N., S.N.. and S.N...作者: beta-carotene 時間: 2025-3-24 08:04
The Impact of EIA on Decisionmakingal π interactions indicating the presence of partial U-C multiple bond character. An analysis is also presented of the similarities and differences in the σ and π bonding capabilities of the organic ligands to U and a typical d transition metal, Fe.作者: 能得到 時間: 2025-3-24 14:20
Norbert H. Seemayer,Wolfgang Hadnagye ab initio computations, the bimolecular rate constants have been evaluated from the conventional transition state theory. The results obtained in the temperature range 300-2000 K are found to be in good agreement with the experimental data which apparently exhibit a strong non-Arrhenius behavior.作者: 毗鄰 時間: 2025-3-24 17:27
D. Obradovic,M. Petersheim,E. V. Orsin chemical interactions and, therefore, the resultant interacting orbitals look very different from the canonical molecular orbitals in sizable molecules. A possible meaning of the localized interacting orbitals is discussed in relation to the principle of maximum overlaps in intermolecular interactions.作者: 秘密會議 時間: 2025-3-24 19:41
https://doi.org/10.1007/978-3-030-80942-3 to investigate the states involved. For the Pd-H. system a triangular adduct form is a stable geometry. From the study of the Pd.-H. system, the equilibrium between molecular hydrogen and atomic hydrogens . is shown to occur very smoothly on the metal surface.作者: Flinch 時間: 2025-3-25 02:29
https://doi.org/10.1007/978-3-030-80942-3ated to be not so large as in the case of singlet oxygen reactions. Thus the reaction mechanisms for epoxidations of olefins seem variable depending on the types of olefins and reaction conditions employed.作者: Osteoporosis 時間: 2025-3-25 06:52
,Potential Energy Surface and the Rates of the Reaction OH + OH → H2O + O,e ab initio computations, the bimolecular rate constants have been evaluated from the conventional transition state theory. The results obtained in the temperature range 300-2000 K are found to be in good agreement with the experimental data which apparently exhibit a strong non-Arrhenius behavior.作者: 易于出錯 時間: 2025-3-25 11:08
An Aspect of Electron Delocalization in Chemical Reactions,n chemical interactions and, therefore, the resultant interacting orbitals look very different from the canonical molecular orbitals in sizable molecules. A possible meaning of the localized interacting orbitals is discussed in relation to the principle of maximum overlaps in intermolecular interactions.作者: 大酒杯 時間: 2025-3-25 14:24
Multi-References Cluster Expansion Theory and an Interaction of Hydrogen Molecule with Palladium, to investigate the states involved. For the Pd-H. system a triangular adduct form is a stable geometry. From the study of the Pd.-H. system, the equilibrium between molecular hydrogen and atomic hydrogens . is shown to occur very smoothly on the metal surface.作者: RADE 時間: 2025-3-25 17:33 作者: Catheter 時間: 2025-3-25 22:41
https://doi.org/10.1007/978-94-009-4746-7bonding; chemical bond; chemical reaction; metals; physical chemistry; quantum chemistry; structure; theore作者: Generator 時間: 2025-3-26 03:47
978-94-010-8609-7D. Reidel Publishing Company, Dordrecht, Holland 1986作者: Munificent 時間: 2025-3-26 05:16
N. H. Seemayer,W. Hadnagy,R. TomingasA scientific biography of K. Fukui as one of the inquirers into the “chemical reaction” is presented in the form of a narrative story. The emphasis is placed on the circumstances of developments and applications of the frontier orbital concept and the intrinsic reaction coordinate approach.作者: 熱情的我 時間: 2025-3-26 10:44
J. A. DiPaolo,N. C. Popescu,C. D. WoodworthSince molecules may be regarded either as geometrical or as topological objects the interdependence of classical molecular conformational analysis and potential energy surface topology is sought in the case of a selected few saturated organic molecules作者: 雄偉 時間: 2025-3-26 16:36
Environmental Impact Assessment in CanadaThe protonic counterpart of electronegativity which we recently proposed as an organizing principle for. gas-phase acidity and basicity is presented here in terms of a hardness matrix related to second derivatives of the energy. Energy differences are expressed in terms of electronic and/or protonic chemical potential means.作者: 名詞 時間: 2025-3-26 18:17
W. J. Couch,J. F. Herity,R. E. MunnThe potential energy curve of HNO (? .A″) has been calculated in terms of a minimal basis set (STO 3G) by means of MCSCF (CAS SCF). The geometries were optimized along the reaction path, i.e. H + NO → HNO. There is a region in which the bond length ?(NO) and the bond angle θ(HN0) change suddenly.作者: curettage 時間: 2025-3-26 22:32 作者: NEX 時間: 2025-3-27 04:03 作者: 我正派 時間: 2025-3-27 07:59
Molecular Conformation and Potential Energy Surface Topology,Since molecules may be regarded either as geometrical or as topological objects the interdependence of classical molecular conformational analysis and potential energy surface topology is sought in the case of a selected few saturated organic molecules作者: LAPSE 時間: 2025-3-27 10:34 作者: 小官 時間: 2025-3-27 14:39
,The Reaction Path of HNO (1A″) Formation from H and NO,The potential energy curve of HNO (? .A″) has been calculated in terms of a minimal basis set (STO 3G) by means of MCSCF (CAS SCF). The geometries were optimized along the reaction path, i.e. H + NO → HNO. There is a region in which the bond length ?(NO) and the bond angle θ(HN0) change suddenly.作者: 不開心 時間: 2025-3-27 17:57 作者: angina-pectoris 時間: 2025-3-28 00:59
Norbert H. Seemayer,Wolfgang Hadnagyuition is the source of quantum leaps in science, especially in quantum chemistry. These Nobelists have been much honored for their scientific achievements. My purpose here is to discuss their extraordinary intuition without which there would be no quantum chemistry, for quantum chemistry is nothing more than quantum mechanics plus intuition.作者: RAGE 時間: 2025-3-28 05:20
http://image.papertrans.cn/b/image/160085.jpg作者: Flawless 時間: 2025-3-28 08:38 作者: A保存的 時間: 2025-3-28 13:06 作者: needle 時間: 2025-3-28 17:17 作者: ILEUM 時間: 2025-3-28 20:00 作者: 葡萄糖 時間: 2025-3-28 23:11 作者: neurologist 時間: 2025-3-29 04:32 作者: 最小 時間: 2025-3-29 07:14 作者: 幻想 時間: 2025-3-29 12:09 作者: Malleable 時間: 2025-3-29 15:48
https://doi.org/10.1007/978-3-030-80942-3. It was found (1) that the oxygens in these complexes exhibit dual properties, electrophilic and nucleophilic, which are determined by the formal oxidation number of the transition metals and ligands involved and (2) that the diradical characters are not negligible for the weak π-bonds between tran作者: VEIL 時間: 2025-3-29 22:15
Environmental Impact Assessment in Canadaed for a number of transition metal diatomics (V.,Cr.,Mn.,Fe.,Cu.,Mo.,Pd.,Ag.,PdH,AgH,AgO,AgF) and the nature of the binding has been elucidated. The performance of the method has been tested for the triatomics O.,S. and CH. which are prime examples of molecules having two close-lying states, the co作者: 混雜人 時間: 2025-3-30 00:12
Environmental Impact Assessmentnt to a tungstenatetrahedrane are formulated. Two reaction paths are proposed to account for the addition of an acetylene to the tungstenacyclobutadienes which ultimately yield cyclopentadienyl complexes. One path involves coordination and direct collapse to the cyclopentadienyl complex. The acetyle作者: 先驅(qū) 時間: 2025-3-30 05:31 作者: 突襲 時間: 2025-3-30 08:28
The Impact of EIA on Decisionmakingved U-C distances parallels the calculated overlap populations. Covalency in the U-C (alkyl) σ bond is strong, while the U-Cp π bond has a very weak covalent character, if any. On the other hand, covalency in the U-CHPR. and U-CCR bonds is enhanced, as measured by overlap population, due to addition作者: blithe 時間: 2025-3-30 13:44
Intuition and Quantum Chemistry,uition is the source of quantum leaps in science, especially in quantum chemistry. These Nobelists have been much honored for their scientific achievements. My purpose here is to discuss their extraordinary intuition without which there would be no quantum chemistry, for quantum chemistry is nothing more than quantum mechanics plus intuition.作者: Feature 時間: 2025-3-30 20:00 作者: rectocele 時間: 2025-3-30 22:43 作者: Cacophonous 時間: 2025-3-31 04:38
An Aspect of Electron Delocalization in Chemical Reactions,cular orbitals of the reagent and reactant molecules are recombined within each molecule in order to represent the delocalization interaction succinctly by means of minimum number of interacting orbitals. These fragment orbitals are paired among the reagent and the reactant. Patterns of the orbitals作者: 不感興趣 時間: 2025-3-31 05:50 作者: 漸強 時間: 2025-3-31 09:19
Quantum Chemical Studies on Reaction Mechanism and Reaction Path,-electron only ab initio method. The structure of transition state of the ring opening of oxirane by nucleophilic attack of NH. ion (a trans mode attack) has been studied. The reaction pathways of two chemical reactions have been studied by means of finding the coordinate-independent “reaction path”作者: ALLAY 時間: 2025-3-31 15:34 作者: 壯麗的去 時間: 2025-3-31 20:06
