(resonance) of several valence-bond structures. In these cases, resonance theory incorporates the totality of alternative structures rather than selecting a single structure; in this respect it differs from other descriptive methods, where, for example, dotted lines represent valence lines and arrows ...
We describe quantitative numerical applications of the natural 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 ...
theory that when in multi-atomic molecules the frequencies of two independent vibrations are commensurable or nearly so, the vibrations perturb each other, resulting in a mutual repulsion of the two levels and a mixing of eigenfunctions, provided the two vibrations belong to the same symmetry ...
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The discrepancy maybedue to omission of data for olefinic systems in thestructure—resonance theory calculations. The fact that these very different approximations,based variously on ground state thermodynamic properties or on PES data, yield the same orderof resonance energy for benzene could be ...
The spectrum was analyzed using the Redfield theory considering intramolecular and intermolecular dipolar relaxation separately. Best agreement with the experiment is obtained by combining intermolecular relaxation effects with the zero frequency term of the intramolecular relaxation which gives contributions to ...
In my previous article on the benzene problem, I described how Pauling's valence bond (resonance) theory, sometimes regarded as a modernized version of Kek... SG Brush - 《Studies in History & Philosophy of Science Part A》 被引量: 118发表: 1999年 Aromaticity-Based Theory of Pericyclic Re...
of quantum mechanics, it was realized that the electrons in a shared pair must have opposite spin, as required by the Pauliexclusion principle. Themolecular orbital theorywas developed to predict the exact distribution of the electron density in various molecular structures. The American chemist ...
The equilibrium structures, transition states for rotation, and selected distorted structures of the allyl cation (I), radical (2), and anion (3) are calculated at the HF/6-31G(d) and MP2/6-31G(d) level of theory. The electronic structure of the molecules is investigated using the top...
It was shown that core-electron binding energy shift (CEBE) could be used as a criterion of inductive (and resonant) effect at each ring carbon atom of substituted cyclohexanes (and benzenes). CEBEs were calculated using density-functional theory with the scheme E KS (PW86-PW91)/TZP//HF...