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61.
Zhiwei Sun Peter J. Reynolds R. Kent Owen William A. Lester Jr. 《Theoretical chemistry accounts》1989,75(5):353-368
A study is made of electron-electron correlation functions for use in trial wave functions for small molecules. New forms are proposed that have only a few variational parameters, and these parameters have physical meanings that are easily discerned. Total energies for H2, LiH and Li2 computed using these correlation functions are presented, and comparison is made with previous forms, including the Jastrow-Pade form often used in Monte Carlo studies. We further treat the possibility that correlation depends not only on the separation of a pair of electrons but also on the location of the electron pair relative to the nuclei — indicative of a density-dependent or many body correlation effect. Our results indicate that such a many-body correlation effect is weakly present.This work was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division of the U.S. Department of Energy under Contract No. DE-AC03-76SF00098 相似文献
62.
Substituted μ3-carbido-capped tricobalt carbonyl clusters have been synthesised by reaction of [Co3(μ3-C(O)OCH2CHCH2)(CO)9] with a range of monodentate and chelating phosphane ligands. The products have been characterised by microanalysis, IR and NMR spectroscopy, mass spectrometry and, in the case of [Co3(μ3-CR)(CO)7(dppe)], [Co3(μ3-CR)(CO)7(dppm)], [Co3(μ3-CR)(CO)7(PPh3)2], [Co3(μ3-CR)(CO)7(PMe3)2] and [Co3(μ3-CR)(CO)6(PEt3)3] (R=C(O)OCH2CHCH2), single crystal X-ray diffraction. 相似文献
63.
64.
Tsoureas N Kuo YY Haddow MF Owen GR 《Chemical communications (Cambridge, England)》2011,47(1):484-486
The addition of H(2) across a transition metal-borane bond is reported for the first time providing a mechanism for recharging borane functional groups to borohydride. 相似文献
65.
Summerscales OT Cloke FG Hitchcock PB Green JC Hazari N 《Journal of the American Chemical Society》2006,128(30):9602-9603
The U(III) mixed-sandwich compound [U(eta-C5Me4H)(eta-C8H6{SiiPr3-1,4}2)(THF)] 1 may be prepared by sequential reaction of UI3 with K[C5Me4H] in THF followed by K2[C8H6{SiiPr3-1,4}2]. 1 reacts with carbon monoxide at -30 degrees C and 1 bar pressure in toluene solution to afford the crystallographically characterized dimer [(U(eta-C8H6{SiiPr3-1,4}2)(eta-C5Me4H)]2(mu-eta2: eta2-C4O4) 2, which contains a bridging squarate unit derived from reductive cyclotetramerization of CO. DFT computational studies indicate that addition of a 4th molecule of CO to the model deltate complex [U(eta-COT)(eta-Cp)]2(mu-eta1: eta2-C3O3)] to form the squarate complex [U(eta-COT)(eta-Cp)]2(mu-eta2: eta2-C4O4)] is exothermic by 136 kJ mol-1. 相似文献
66.
Adams CJ Connelly NG Goodwin NJ Hayward OD Orpen AG Wood AJ 《Dalton transactions (Cambridge, England : 2003)》2006,(29):3584-3596
The complexes [(H3N)5Ru(II)(mu-NC)Mn(I)Lx]2+, prepared from [Ru(OH2)(NH3)5]2+ and [Mn(CN)L(x)] {L(x) = trans-(CO)2{P(OPh)3}(dppm); cis-(CO)2(PR3)(dppm), R = OEt or OPh; (PR3)(NO)(eta-C5H4Me), R = Ph or OPh}, undergo two sequential one-electron oxidations, the first at the ruthenium centre to give [(H3N)5Ru(III)(mu-NC)Mn(I)Lx]3+; the osmium(III) analogues [(H3N)5Os(III)(mu-NC)Mn(I)Lx]3+ were prepared directly from [Os(NH3)5(O3SCF3)]2+ and [Mn(CN)Lx]. Cyclic voltammetry and electronic spectroscopy show that the strong solvatochromism of the trications depends on the hydrogen-bond accepting properties of the solvent. Extensive hydrogen bonding is also observed in the crystal structures of [(H3N)5Ru(III)(mu-NC)Mn(I)(PPh3)(NO)(eta-C5H4Me)][PF6]3.2Me2CO.1.5Et2O, [(H3N)5Ru(III)(mu-NC)Mn(I)(CO)(dppm)2-trans][PF6]3.5Me2CO and [(H3N)5Ru(III)(mu-NC)Mn(I)(CO)2{P(OEt)3}(dppm)-trans][PF6]3.4Me2CO, between the amine groups (the H-bond donors) at the Ru(III) site and the oxygen atoms of solvent molecules or the fluorine atoms of the [PF6]- counterions (the H-bond acceptors). 相似文献
67.
68.
Thalictrum is an important plant genus that is widely used in traditional medicine. In this review considerable attention has been given to triterpenoid saponins in connection with their specific distribution in the Thalictrum genus and with their biological activity. All other non-alkaloid compounds isolated from the Thalictrum genus are also reviewed; these metabolites are discussed in relation to their structural features and to their role in the plants. 相似文献
69.
Julian J. Adams David E. Berry Jane Browning Dirk Burth Owen J. Curnow 《Journal of organometallic chemistry》1999,580(2):6418
The preparation, isolation and characterisation of 1,3-bis(diphenylphosphino)indene (1) from indene and chlorodiphenylphosphine is described. The reaction of 1 with selenium gives the diselenide adduct 1,3-bis(diphenylselenophosphino)indene (2) which was characterised crystallographically. Deprotonation of 1 and treatment with ferrous chloride gives the unstable tetraphosphine complex bis(1,3-bis(diphenylphosphino)indenyl)iron(II) (3). Complex 3 decomposes to the diphosphine complex bis(1-diphenylphosphinoindenyl)iron(II) (4) via replacement of one diphenylphosphine substituent per indenyl ligand by a hydrogen atom. Complex 4 was also prepared by treatment of two equivalents of 1-diphenylphosphinoindenide with ferrous chloride. The heterobimetallic complex tetracarbonyl(bis(1-diphenylphosphinoindenyl)iron(II))molybdenum(0) (5) was also prepared and crystal structures of both the meso (5a) and C2-symmetric racemic (5b) isomers are reported. 相似文献
70.
B. Helffer M. Hoffmann-Ostenhof T. Hoffmann-Ostenhof M. P. Owen 《Communications in Mathematical Physics》1999,202(3):629-649
We investigate nodal sets of magnetic Schr?dinger operators with zero magnetic field, acting on a non simply connected domain
in ℝ2. For the case of circulation 1/2 of the magnetic vector potential around each hole in the region, we obtain a characterisation
of the nodal set, and use this to obtain bounds on the multiplicity of the groundstate. For the case of one hole and a fixed
electric potential, we show that the first eigenvalue takes its highest value for circulation 1/2.
Received: 23 July 1998 / Accepted: 17 November 1998 相似文献