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

被引:2
作者
Farantos, SC
Beck, C
Schinke, R [1 ]
机构
[1] Max Planck Inst Stromungsforsch, D-37073 Gottingen, Germany
[2] Univ Crete, Dept Chem, GR-71110 Iraklion, Greece
[3] Fdn Res & Technol Hellas, Inst Elect Struct & Laser, Hellas, Greece
关键词
vibrational spectroscopy; highly excited states; periodic orbits; bifurcations;
D O I
10.1007/s002140050375
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
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
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页码:147 / 153
页数:7
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