Periodic orbits and vibrational wave functions for DCP: nonlinear resonances in isotopically substituted molecules

被引：0

作者：

Stavros C. Farantos

Christian Beck

Reinhard Schinke

机构：

[1] Institute of Electronic Structure and Laser Foundation for Research and Technology,

[2] Hellas,undefined

[3] and Department of Chemistry University of Crete,undefined

[4] 711 10 Iraklion,undefined

[5] Crete,undefined

[6] Greece,undefined

[7] Max-Planck-Institut für Strömungsforschung,undefined

[8] D-37073 Göttingen,undefined

[9] Germany,undefined

来源：

Theoretical Chemistry Accounts | 1998年 / 100卷

关键词：

Key words: Vibrational spectroscopy; Highly excited states; Periodic orbits; Bifurcations;

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摘要：

We investigate, by means of classical and quantum mechanics, how isotopic substitution (H/D) affects the vibrational dynamics of HCP. The analysis of periodic orbits, including the location of the principal families as well as saddle node bifurcations, reveals a totally different picture for the phase-space resonance structure for HCP and DCP. While HCP is characterized by a 1:2 resonance between the CP stretch and the bending mode, DCP shows a 1:2 resonance between the two stretching degrees of freedom. Saddle node bifurcations, which are associated with large-amplitude motion of H/D moving from the C- to the P-end, appear at considerably higher energies in DCP than in HCP. These results are in accord with exact quantum mechanical calculations of the vibrational levels.

引用

页码：147 / 153

页数：6