Resonant vibrational and rotation–vibration excitation cross sections for electron–CO scattering are calculated in the 0–10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occurs via the 2 shape resonance. Static exchange plus polarization calculations performed using the R-matrix method are used to estimate resonance positions and widths as functions of intern...

We study the entanglement between the 2D vibrational motion and two ground state hyperfine levels of a trapped ion, Under particular conditions this entanglement depends on the parity of the total initial vibrational quanta. We study the robustness of this quantum coherence effect with respect to the presence of non-dissipative sources of decoherence, and of an imperfect initial state preparation.

A double minimum six-dimensional potential energy surface (PES) is determined in symmetry coordinates for the most stable rhombic (D2h) B4 isomer in its 1Ag electronic ground state by fitting to energies calculated ab initio. The PES exhibits a barrier to the D4h square structure of 255 cm(-1). The vibrational levels (J=0) are calculated variationally using an approach which involves the Watson...

The IR and Raman spectra of the title compound have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated theoretically using Gaussian09 software package. Calculations were performed by HF and DFT levels using the standard 6-31G* basis sets. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectr...

An intense molecular beam of CO (X(1)Σ(+)) in high vibrational states (v = 17, 18) was produced by a new approach that we call PUMP - PUMP - PERTURB and DUMP. The basic idea is to access high vibrational states of CO e(3)Σ(-) via a two-photon doubly resonant transition that is perturbed by the A(1)Π state. DUMP -ing from this mixed (predominantly triplet) state allows access to high vibrational...

Chlorine nitrate has two low-lying vibrational modes that lead to a series of Fermi resonances in the 99 77 family of levels that include the 9 , 7 and 9 , 79 dyads and the 9 , 97 , 7 and 9 , 97 , 97 triads. These states, along with the ground and 9 vibrational states, have been previously analyzed with millimeter and submillimeter wave spectroscopy and provide a substantial body of data for th...

We report a photodetachment and high-resolution photoelectron imaging study of cold 2-hydroxyphenoxide anion, o - HO(C6H4)O(-), cooled in a cryogenic ion trap. Photodetachment spectroscopy revealed a dipole-bound state (DBS) of the anion, 25 ± 5 cm(-1), below the detachment threshold of 18 784 ± 5 cm−1 (2.3289 ± 0.0006 eV), i.e., the electron affinity of the 2-hydroxyphenoxy radical o - HO(C6H4...

DVR3D calculates rotationless (J = 0) vibrational energy levels and wavefunctions for triatomic systems using scattering (Jacobi) coordinates, or optionally unsymmetrised Radau coordinates, for a given potential energy surface. The program uses a discrete variable representation (DVR) based on Gauss—Legendre and Gauss—Laguerre quadrature for all 3 internal coordinates and thus yields a fully po...

The general one-dimensional potential energy function, including centrifugal distortion, for a diatomic molecule is morphed with a series of Morse-like functions for each of the rotational quantum numbers J . For each of the morphed potential, explicit formulae for the matrix elements of the complete energy matrix, on the basis of the solutions of the one-dimensional harmonic oscillator, are gi...

We report a new ab initio study of the acetylene T3 potential energy surface, which clarifies the nature of its energy minimum, and present computed equilibrium geometries and diabatic frequencies. This information enables the computation of harmonic vibrational overlap integrals of T3 vibrational levels with the S1 3nu3 state. The results of this calculation support the interpretation of two l...