Natural atomic population

DMA = distributed multipole analysis ESP = electrostatic potential GAPT = generalized atomic polar tensor NAP = natural atomic population NMB = natural minimal basis NRB = natural Rydberg basis OMM = overlap multipole moments PEOE = partial equalization of orbital electronegativities RESP = restrained electrostatic potential. 

NATURAL NATURAL Q2I Analyzing the MP2 dei Summary of Natural p Natural Atom No Charge jssian NBO Version 3. ATOMIC OR BOND ORBITA issian NBO Version 3. isity 3pulation Analysis Natural ] BITAL AND L ANALYSIS j population ... 

Selected Natural Atomic Orbital Occupancies of re-Type Orbitals Calculated by Natural Orbital Population Analysis"... 

In their study of the properties of CX4 (with X being a halogen) and their photodissociation products, Kong et alF also reported the atomic populations obtained from a natural population analysis for the Br2CBr-Br system in various... 

TABLE 4. Natural atomic orbital (NAO) occupancies, natural population of the MOs, summary of natural population analysis and MuUiken atomic charges of the electronic ground state of phenol... 

The most obvious property related to acidity is the atomic charge on the acidic hydrogen of the neutrals and on the deprotonated oxygen of the anions . Use of the atomic charges derived from either the simple Mulliken population analyses, (2m(H) and 2m(0 ), or the more advanced natural orbital population analyses, 2n(H) and 2n(0 ), leads to linear regression equations with acidities , expressed in terms of pX a, of the type shown in equations 29a and 29b,... 

Where have we come in the past 20 to 30 years Although Mulliken s original ideas are still used, significant improvements have been made. The natural population analysis has removed many of the arbitrary decisions inherent in the Mulliken analysis. Basing the analysis in atomic orbitals has been preserved, retaining the most attraaive concept of the original proposal. However, NPA does not address any chemical concepts beyond atomic populations and bond contributions. 

G and 6-31G basis sets [Ig], pp. 337-339). Other approaches to partitioning elecuons among orbitals and thus calculating charges and bond orders are the Lowdin method [167] and the natural atomic orbitals (NAO) population analysis of Weinhold [168]. 

Most elements exist in nature as populations of atoms. Eigure 2.1 A shows atoms of a gaseous element such as neon. Several elements occur naturally as molecules a molecule is an independent structural unit consisting of two or more... 

NATURAL NATURAL Analyzing the MP2 de Summary of Natural P Natural Atom No Charge ussian NBO Version 3. ATOMIC OR BOND ORBITA ussian NBO Version 3. nsity opulation Analysis Natural -Jr -fc- r BITAL AND L ANALYSIS 2 Population ... 

Until recently the primary interest in the electronic stmcture calculations has been to derive partial charges on the imidazohum cation for use in classical simulations [11,13,14,16,62,83]. The charge distribution however depends strongly on the method of analysis. The Natural Atomic Orbital (NAO) [84-88] and MuUiken population analysis methods have been apphed to the imidazolium cations [16,64]. A number of methods have been used to determine partial charges from the electrostatic potential these also show significant variation. There is an especially large... 

The topological analysis of the density and of the ELF funetion provides new information to understand the nature of the Si-0 bond. On the one hand, the atomic population and the bond ellipticities tell us that the SiO bond is partly ionic and also that there is no evidence for a partial double bond character. This latter point is confirmed by the analysis of the ELF function since there is only one attractor between the oxygen and silicon cores and that its basin population is always less than or equal to 2 electrons. Moreover, it appears more important to consider the oxygen than the silicon to discuss the bonding in silica. The Si-0 bond is found to belong to the electron shared interaction by the ELF analysis. 

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