Natural bond orbital program

The program NBO 5.0 was developed by E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (2001) F. Weinhold, NBO 5.0 Program Manual Natural Bond Orbital Analysis Programs (Madison, WI, Theoretical Chemistry Institute, 2001). 

Glendening ED, Landis CR, Weinhold F. NBO 6.0 natural bond orbital analysis program. J Comput Chem. 2013 34 1429-1437. 

AMBER A Program for Simulation of Biological and Organic Molecules Atoms in Molecules Charge Flux Electronic Wavefunctions Analysis Electrostatic Potentials Chemical Applications Free Energy Changes in Solution Natural Bond Orbital Methods Natural Orbitals. 

Atomic charges and orbital populations has been computed by means of Natural Bond Orbital analysis [29]. In order to estimate quantitatively the importance of ligand —> metal a-donation and metal —> ligand 7r-back-donation to interaction energies, we used the Charge Decomposition Analysis (CDA) [30] method of Frenking and coworkers [30] as implemented in the AOMIX program [31, 32]. 

The natural localized orbital transformations provide useful tools for analyzing various molecular properties or energy components in localized bonding terms. We briefly summarize the underlying principles of several such analyses that are implemented in the general NBO program, restricting attention primarily to HF-level treatment. 

Sequences such as the above allow the formulation of rate laws but do not reveal molecular details such as the nature of the transition states involved. Molecular orbital analyses can help, as in Ref. 270 it is expected, for example, that increased strength of the metal—CO bond means decreased C=0 bond strength, which should facilitate process XVIII-55. The complexity of the situation is indicated in Fig. XVIII-24, however, which shows catalytic activity to go through a maximum with increasing heat of chemisorption of CO. Temperature-programmed reaction studies show the presence of more than one kind of site [99,1(K),283], and ESDIAD data show both the location and the orientation of adsorbed CO (on Pt) to vary with coverage [284]. 

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