Complete neglect of differential

Ihc complete neglect of differential overlap (CNDO) approach of Pople, Santry and Segal u as the first method to implement the zero-differential overlap approximation in a practical fashion [Pople et al. 1965]. To overcome the problems of rotational invariance, the two-clectron integrals (/c/c AA), where fi and A are on different atoms A and B, were set equal to. 1 parameter which depends only on the nature of the atoms A and B and the ii ilcniuclear distance, and not on the type of orbital. The parameter can be considered 1.0 be the average electrostatic repulsion between an electron on atom A and an electron on atom B. When both atomic orbitals are on the same atom the parameter is written , A tiiid represents the average electron-electron repulsion between two electrons on an aiom A. 

Invariant Procedures. Journal of Chemical Physics 43 S129-S135. pie J A and G A Segal 1965. Approximate Self-Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap. The Journal of Chemical Physics 43 S136-S149. iple J A and G A Segal 1966. Approximate Self-Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 systems. Journal of Chemical Physics 44 3289-3296. 

The complete neglect of differential overlap (CNDO) method is the simplest of the neglect of differential overlap (NDO) methods. This method models valence orbitals only using a minimal basis set of Slater type orbitals. The CNDO method has proven useful for some hydrocarbon results but little else. CNDO is still sometimes used to generate the initial guess for ah initio calculations on hydrocarbons. 

Electronic transitions of Z-methylthiothiazole and A-4-thiazoline-2-thione were calculated using Pariser-Parr-Poplc and Complete Neglect of Differential Overlap approximations (61. 72). The major improvements afforded by the CNDO model are the calculation of the n cr transition and the interpretation of the 2.34-nm band as an n transition. 

The INDO (Intermediate Neglect of Differential Overlap) differs from CNDO in the treatment of one-center exchange integrals. The CNDO (Complete Neglect of Differential Overlap) treatment retains only the two-electron integrals (p.p. vv) = The Yj y are... 

Complete Neglect of Differential Overlap Approximation (CNDO)... 

In the Complete Neglect of Differential Overlap (CNDO) approximation only the Coulomb one-centre and two-centre two-electron integrals remain (eq. (3.78)). 

A consistently anomalous (with respect to electrochemical evidence) position of Au has been found by two different groups. According to Kuznetsov etal.,437 the complete neglect of differential overlap (CNDO) method predicts for any given metal a weaker interaction on the more dense surface. Thus the predicted sequence is (111) < (100) < (110) for fee metals such as Cu, Ag, and Au and (0001) < (1100) for hep metals such as Zn and Cd. However, for the most compact surfaces, the calculated sequence is Hg < Ag(l 11) < Cu(l 11) =Zn(0001) < Au(l 11) < Cd(0001). 

In order to obtain nonzero spin densities even on hydrogen atoms in tt radicals, one has to take the one-center exchange repulsion integrals into account in the eigenvalue problem. In other words, a less rough approximation than the complete neglect of differential overlap (CNDO) is required. This implies that in the CNDO/2 approach also, o and n radicals have to be treated separately (98). 

Pople JA, Segal GA. Approximate self-consistent molecular orbital theory. II. Calculations with complete neglect of differential overlap. J Chem Phys 1965 43 S136-49. 

A method which is similar to the Pariser-Parr-Pople method for the n electron system and is applicable to common, saturated molecules has been proposed by Pople 28>. This method is called the CNDO complete neglect of differential overlap) SCF calculation. Katagiri and Sandorfy 29> and Imamura et al. °) have used hybridized orbitals as basis of the Pariser-Parr-Pople type semiempirical SCF calculation. 

The simplest theory that is consistent with these requirements employs the complete neglect of differential overlap (CNDO)29. This semi-empirical approach will be discussed in some detail, albeit without extensive mathematical justification, as it illustrates the type of approximations that are made in more advanced theories. In addition to the assumptions outlined above, the remaining Coulomb-type integrals are reduced to a single value -yAB that depends only on the nature of atoms A and B with which < > and t are associated, respectively, and not on the actual type of orbitals that overlap. This is equivalent to stating ... 

Various theoretical methods (self-consistent field molecular orbital (SCF-MO) modified neglect of diatomic overlap (MNDO), complete neglect of differential overlap (CNDO/2), intermediate neglect of differential overlap/screened approximation (INDO/S), and STO-3G ab initio) have been used to calculate the electron distribution, structural parameters, dipole moments, ionization potentials, and data relating to ultraviolet (UV), nuclear magnetic resonance (NMR), nuclear quadrupole resonance (NQR), photoelectron (PE), and microwave spectra of 1,3,4-oxadiazole and its derivatives <1984CHEC(6)427, 1996CHEC-II(4)268>. 

Complete mix activated sludge (CMAS) process, 25 900, 903-904 Complete neglect of differential overlap (CNDO) technique, 16 737 Completion developer, 19 301 Completion fluids, 9 26-30 Complex III inhibitors, 14 348—349 Complexation... 

ANG AO ATA BF CB CF CNDO CPA DBA DOS FL GF HFA LDOS LMTO MO NN TBA VB VCA WSL Anderson-Newns-Grimley atomic orbital average t-matrix approximation Bessel function conduction band continued fraction complete neglect of differential overlap coherent-potential approximation disordered binary alloy density of states Fermi level Green function Flartree-Fock approximation local density of states linear muffin-tin orbital molecular orbital nearest neighbour tight-binding approximation valence band virtual crystal approximation Wannier-Stark ladder... 

This semiempirical treatment (CNDO = Complete Neglect of Differential Overlap), introduced by Pople et al. 9 is derived from the full Roothaan 3> LCAO SCF MO treatment by making the following approximations ) ... 

Comparison of the Gibbs energies of Na -alkylammonium exchange in different clay minerals with their charge distribution from CNDO (complete neglect of differential overlap)... 

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