Jacobi coordinates for the diatom–diatom DCCD system.
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).
Linear combinations of the [120, 00] and [111, 1−1] states plotted in Jacobi angles (θ1, θ2).
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).
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.
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.
Comparison of calculated vibrational energy levels of DCCD (cm−1) with experimental band origins.
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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