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Normal-mode/rigid-rotor sampling

The preceding normal-mode/rigid-rotor sampling assumes the vibrational-rotational levels for the polyatomic reactant are well described by separable normal modes and separability between rotation and vibration. However, if anharmonicities and mode-mode and vibration-rotation couplings are important, it may become necessary to go beyond this approximation and use the Einstein-Brillouin-Keller (EBK) semiclassical quantization conditions [32]... [Pg.193]

This sampling, with the normal-mode/rigid-rotor Hamiltonian, provides an exact microcanonical ensemble for this Hamiltonian, but an approximate microcanonical ensemble for the actual anharmonic and reactive Hamiltonian with vibrational-rotational coupling. [Pg.101]

See other pages where Normal-mode/rigid-rotor sampling is mentioned: [Pg.171]    [Pg.192]    [Pg.171]    [Pg.192]    [Pg.177]    [Pg.195]    [Pg.198]    [Pg.99]    [Pg.110]    [Pg.111]    [Pg.112]   


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Normalized sample

Rigid rotor

Sample rotor

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