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Isotope effect in normal-to-local transition of acetylene bending modes
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10.1063/1.3673570
/content/aip/journal/jcp/136/1/10.1063/1.3673570
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3673570

Figures

Image of FIG. 1.
FIG. 1.

Jacobi coordinates for the diatom–diatom DCCD system.

Image of FIG. 2.
FIG. 2.

Eigenfunctions of the and [(n 4 − 1)1, 1−1] states, respectively. Upper panels: wavefunction cuts are given in Jacobi angles (θ1, θ2). Lower panels: squared wavefunctions in the Jacobi out-of-plane angle (ϕ).

Image of FIG. 3.
FIG. 3.

Linear combinations of the [120, 00] and [111, 1−1] states plotted in Jacobi angles (θ1, θ2).

Image of FIG. 4.
FIG. 4.

Eigenfunctions of the cis-bending overtones (denoted as ). Upper panels: wavefunction cuts are given in Jacobi angles (θ1, θ2). Lower panels: squared wavefunctions in the Jacobi out-of-plane angle (ϕ).

Image of FIG. 5.
FIG. 5.

Bifurcation diagrams for DCCD and HCCH using spectroscopic Hamiltonians in Table II, with some high-order terms truncated (see captions for Table II and main text). (a) DCCD from Herman and co-workers,8 (b) DCCD from Yu et al.,19 (c) HCCH from Jacobson et al. 13 Name and nature of the four new modes are the same as in Ref. 13.

Image of FIG. 6.
FIG. 6.

Energy differences between adjacent pure bending overtones obtained from the quantum calculations. The open and closed cycles are for the cis- and trans-bending series, respectively.

Tables

Generic image for table
Table I.

Comparison of calculated vibrational energy levels of DCCD (cm−1) with experimental band origins.

Generic image for table
Table II.

HCCH and DCCD bending spectroscopic Hamiltonian parameters (cm−1) used for bifurcation analysis. Terms with an asterisk (*) are set to zero in the present bifurcation analysis. See text for explanation of terms zeroed out.

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/content/aip/journal/jcp/136/1/10.1063/1.3673570
2012-01-03
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Isotope effect in normal-to-local transition of acetylene bending modes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/1/10.1063/1.3673570
10.1063/1.3673570
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