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Natural resonance theory: II. Natural bond order and valency

✍ Scribed by Glendening, E. D.; Weinhold, F.

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

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✦ Synopsis

Resonance weights derived from the Natural Resonance Theory Ž . 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 give Ž significantly better agreement with observed properties empirical valency, . bond lengths than do corresponding MO-based indices. A characteristic feature of the NRT treatment is the description of bond polarity by a ''bond ionicity'' Ž . index resonance-averaged NBO polarization ratio , which replaces the ''covalent-ionic resonance'' of Pauling-Wheland theory and explicity exhibits the complementary relationship of covalency and electrovalency that underlies empirical assignments of atomic valency. We present ab initio NRT applications Ž . to prototype saturated and unsaturated molecules methylamine, butadiene , Ž . Ž polar compounds fluoromethanes , and open-shell species: hydroxymethyl . radical to demonstrate the numerical stability, convergence, and chemical reasonableness of the NRT bond indices in comparison to other measures of valency and bond order in current usage.

📜 SIMILAR VOLUMES

Natural resonance theory: I. General for
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✍ Glendening, E. D.; Weinhold, F. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 341 KB 👁 1 views

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Natural resonance theory. I. General for
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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)