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** Natural hybrid orbital comparison **

** Natural hybrid orbital composition **

Figure 4. Orientation of the natural hybrid orbital of the lone electron pair at the phosphorus atom in 10 (Pn = P, R = Cl) as found by the RffF/6-31G calculations. |

AO = basis functions ( atomic orbitals ) of the wavefunction NAO = natural atomic orbitals NHO = natural hybrid orbitals NBO = natural bond orbitals NLMO = natural localized molecular orbitals [Pg.302]

The third step of the NBO algorithm is the calculation of the natural hybrid orbitals (NHOs), which form the two-center (sometimes three-center) NBOs. The density matrix in the NAO basis is first partitioned into one-center and two-center subblocks. Each one-center block is searched for NAOs, which have an occupancy >1.90e. These one-center orbitals [Pg.1235]

One way in which the n bonds in these compounds may be examined is by calculating natural bond orbitals (NBO) from the molecular wave function." Here, the MOs are localized, and the nature of the localized orbitals may be examined. The p-n localized orbital is found to have decreased occupation as the carbon-carbon bond is distorted, indicating that the p orbitals are being used in part in forming other localized orbitals (i.e., rehybridized). It is also possible to calculate natural hybrid orbitals, and their deviation from the line of centers between the atoms involved. The deviations are included in Table 15.2, and are seen to increase markedly with increased twisting. [Pg.728]

The N/2 Lewis-type NBOs of highest occupancy ( /AB) 2) can be directly associated with the localized electron pairs of the chemist s Lewis-structure diagram.46 Each Lewis-type NBO f2AB can be decomposed into constituent natural hybrid orbitals (NHOs) hA and hB on atoms A and B, [Pg.26]

Figure 7.1 presents contour diagrams for the Lewis-type NBOs of formaldehyde (panels a, c, e, g, h), calculated at the B3LYP/6-311-H-G""" level of hybrid density functional theory (DFT). As is immediately apparent, the bonding Gch, and Kcq NBOs exhibit the familiar sigma and pi shapes of idealized textbook depictions. The resemblance to expected textbook forms is further emphasized when each A-B bond is written as a linear combination (LC) of its constituent natural hybrid orbitals (NHOs) and with polarization coefficients and Cg, namely. [Pg.397]

See also in sourсe #XX -- [ Pg.3 , Pg.1792 , Pg.1796 ]

** Natural hybrid orbital comparison **

** Natural hybrid orbital composition **

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