Highly excited vibrational states of HCP and their analysis in terms of periodic orbits: The genesis of saddle-node states and their spectroscopic signature

Journal of Chemical Physics

Volumn 107, Issue 23, 1997, Pages 9818-9834

  Beck, Christian ^a   Keller, Hans Martin ^a   Grebenshchikov, S Yu ^a   Schinke, Reinhard ^a   Farantos, Stavros C ^b,c   Yamashita, Koichi ^d   Morokuma, Keiji ^e  

^a MAX PLANCK INSTITUTE FOR DYNAMICS AND SELF ORGANIZATION   (Germany)

^b INSTITUTE OF COMPUTER SCIENCE   (Greece)

^c UNIVERSITY OF CRETE   (Greece)

^d UNIVERSITY OF TOKYO   (Japan)

^e EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIFURCATION (MATHEMATICS); CALCULATIONS; ELECTRON ENERGY LEVELS; ELECTRON RESONANCE; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR SPECTROSCOPY; QUANTUM THEORY; SPECTRUM ANALYSIS;

FERMI RESONANCE; PHOSPHAETHYNE; POTENTIAL ENERGY SURFACE; QUANTUM MECHANICAL CALCULATION; VIBRATIONAL STATE; WAVE FUNCTION;

MOLECULES;

EID: 0031342697     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474226     Document Type: Article

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52. 2 with the value of ∈ being the same within one figure. The plots are always viewed along the R axis, i.e., in the direction perpendicular to the (r.γ)-plane. Especially the wave functions of highly excited states (or their backbones) are not confined to the (r,γ)-plane but arranged in the 3D space. Therefore, showing 2D projections, with one coordinate fixed or integrated over, makes their appearance less informative. The shading emphasizes the 3D character of the wave functions. After testing various ways of plotting we came to the conclusion that these representations are optimal.
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