order (BO) analysis的工作，想请教下虫子们有人用VASP或VASP计算得到的结果做过bond order (BO) ...
Published enthalpy data for simple boron compounds, mostly containing trigonally-coordinated boron atoms, have been used to calculate bond enthalpy terms E(B-X), for their B-X bonds (X = N, O, F, Cl or Br) that vary with their bond order, n(B-X), according to the relationship E(...
Correlation of hardness with bond order. Polyatomic moleculesGERMANIUMGRAFTINGMORDENITEPORE OPENINGSURFACE CHEMISTRYTRIBUTYLGERMANIUM FRAGMENTSZEOLITESIt is shown, for the first time, through numerical correlation that a strong linear relation exists between hardness (畏) and bond orders (BO). Both ...
Inorganic and Nuclear Chemistry Letters. Volume 11, Issue 4, April 1975, Pages259–263. Cover image Cover image. Bond-order of the no group in 2,2,6,6-tetramethylpiperidine nitroxide radical complexes with metal perchlorates.DOI: 10.1016/0020-1650(75)80087-0 被引量: 8 年份: 1975 收藏...
The first fermentation of the wines is done cru by cru and grape variety by grape variety, in small containers in order to keep the typical characteristics of each parcel.The vinification of the wines destined to become Grande Année takes place in small oak barrels.The vinification of the ...
for G2[178]. Apart from the experiments with PAMAM, nano-fibrillar attapulgite functionalization by a hyperbranched polyester was carried out by divergent propagation via meltpolycondensationof 2,2-bis (hydroxymethyl)propionic acidin order to augment the adsorption potential for Cu(II), Hg(II), Zn...
In order to avoid any suggestion thatthebondproceeds are not being applied exclusively to capital expenditure, I proposethatbondproceeds should be credited directly to the Capital Works Reserve Fund and the Capital Investment Fund and that payments of interest and servicing costs arising fromthebondiss...
A CCSDT study of the effects of higher order correlation on spectroscopic constants. I. First row diatomic hydrides. Spectroscopic constants have been determined for 13 first row diatomic hydrides using coupled cluster theory with explicit inclusion of (iterative) triple ... Feller,David,Sordo,......
}for(OBBondIterator bitr = mol.BeginBonds(); bitr != mol.EndBonds(); bitr++) {OBBond*b = *bitr; b->UnsetAromatic(); b->SetBondOrder(1); b->SetInRing(); }//avoid recomputationsmol.SetHybridizationPerceived(); mol.SetRingAtomsAndBondsPerceived(); ...
In contrast, the development of the VB theory has been seriously hindered by the non-orthogonal atomic wave functions and the exponentially increased configuration space for many-electron molecules. In the early days of VB theory, in order to make energy calculations possible, Pauling and his ...