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Natural resonance theory: III. Chemical applications

โœ Scribed by Glendening, E. D.; Badenhoop, J. K.; Weinhold, F.

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
378 KB
Volume
19
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

We describe quantitative numerical applications of the natural ลฝ . resonance theory NRT to a variety of chemical bonding types, in order to demonstrate the generality and practicality of the method for a wide range of . chemical systems. Illustrative applications are presented for 1 benzene and . . polycyclic aromatics; 2 CO , formate, and related acyclic species; 3 ionic and 2 .

. polar compounds; 4 coordinate covalent compounds and complexes; 5 . hypervalent and electron-deficient species; 6 noncovalent H-bonded complex;

. and 7 a model Diels-Alder chemical reaction surface. The examples exhibit the general harmony of NRT weightings with qualitative resonance-theoretic concepts and illustrate how these concepts can be extended to many new types of chemical phenomena at a quanitative ab initio level.

๐Ÿ“œ SIMILAR VOLUMES

Natural resonance theory: I. General for
Natural resonance theory: I. General formalism
โœ Glendening, E. D.; Weinhold, F. ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 341 KB ๐Ÿ‘ 1 views

The proposed ''natural resonance theory'' does not meet the requirements of a theoretically correct approach. As ลฝ . we are dealing with pure quantum mechanical states described by a well-defined wave function, the use of incoherent superposition 3.1 of localized density matrices to characterize the

Natural resonance theory. I. General for
Natural resonance theory. I. General formalism
โœ Feldgus, Steven; Landis, Clark R.; Glendening, Eric D.; Weinhold, Frank ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 124 KB ๐Ÿ‘ 1 views

T he code for the natural resonance theory (NRT) program contains an error in the routine to calculate D(W) (SR GETDW), the root-mean-square deviation of the reference weighted density matrix from the true density matrix, D(W) = min {W (r)

Natural resonance theory: II. Natural bo
Natural resonance theory: II. Natural bond order and valency
โœ Glendening, E. D.; Weinhold, F. ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 361 KB ๐Ÿ‘ 2 views

Resonance weights derived from the Natural Resonance Theory ลฝ . NRT , introduced in the preceding paper are used to calculate ''natural bond order,'' ''natural atomic valency,'' and other atomic and bond indices reflecting the resonance composition of the wave function. These indices are found to gi