Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

HOSE—harmonic oscillator stabilization

Quantum-chemical calculations for pyrylium including one, two, or three water molecules using DFT and 6-31 + G(d,p) basis set revealed that the aromaticity (estimated by harmonic oscillator stabilization energy, HOSE natural resonance theory, NRT harmonic oscillator model of aromaticity, HOMA and nucleus-independent chemical shifts, NICS) is not influenced by water molecules [82],... [Pg.218]

HOSE index (= Harmonic Oscillator Stabilization Energy index)... [Pg.190]

It is possible to apply theoretical models working exactly in the frame of the Valence Bond theory. Another way is to employ empirical models for the above mentioned purpose. The aim of this review is to show how molecular geometry may be employed to solve these kinds of problems. As a useful method, an empirical model called Harmonic Oscillator Stabilization Energy (HOSE) can be used. Its the chief aim is to serve as a tool for determining the weights of canonical structures in 7i-electron systems [44,45], which may be either molecules or their fragments. [Pg.166]

See other pages where HOSE—harmonic oscillator stabilization is mentioned: [Pg.204]    [Pg.423]    [Pg.86]    [Pg.81]    [Pg.8]    [Pg.104]    [Pg.90]    [Pg.104]    [Pg.81]    [Pg.204]    [Pg.423]    [Pg.86]    [Pg.81]    [Pg.8]    [Pg.104]    [Pg.90]    [Pg.104]    [Pg.81]    [Pg.375]    [Pg.12]   


SEARCH



Harmonic oscillation

Harmonic oscillator

Hose, hoses

Hoses

Stability oscillations

© 2024 chempedia.info