Search results for "Rotational-Vibrational States"
showing 3 items of 3 documents
Raman spectroscopy and crystal-field split rotational states of photoproducts CO and H2 after dissociation of formaldehyde in solid argon
2012
Raman signal is monitored after 248 nm photodissociation of formaldehyde in solid Ar at temperatures of 9–30 K. Rotational transitions J = 2 ← 0 for para-H2 fragments and J = 3 ← 1 for ortho-H2 are observed as sharp peaks at 347.2 cm−1 and 578.3 cm−1, respectively, which both are accompanied by a broader shoulder band that shows a split structure. The rovibrational spectrum of CO fragments has transitions at 2136.5 cm−1, 2138.3 cm−1, 2139.9 cm−1, and 2149 cm−1. To explain the observations, we performed adiabatic rotational potential calculations to simulate the Raman spectrum. The simulations indicate that the splitting of rotational transitions is a site effect, where H2 molecules can resi…
Rovibrational structure of the Ar–CO complex based on a novel three-dimensional ab initio potential
2002
The first three-dimensional ab initio intermolecular potential energy surface of the Ar–CO van der Waals complex is calculated using the coupled cluster singles and doubles including connected triples model and the augmented correlation-consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis set extended with a (3s3p2d1f1g) set of midbond functions. The three-dimensional surface is averaged over the three lowest vibrational states of CO. Rovibrational energies are calculated up to 50 cm−1 above the ground state, thus enabling comprehensive comparison between theory and available experimental data as well as providing detailed guidance for future spectroscopic investigations of highe…
Theoretical absorption spectrum of the Ar–CO van der Waals complex
2003
The three-dimensional intermolecular electric dipole moment surface of Ar–CO is calculated at the coupled cluster singles and doubles level of theory with the aug-cc-pVTZ basis set extended with a 3s3p2d1f1g set of midbond functions. Using the rovibrational energies and wave functions of our recent study [J. Chem. Phys. 117, 6562 (2002)], temperature-dependent spectral intensities are evaluated and compared to available experimental data. Based on the theoretical spectrum, alternative assignments of the experimentally observed lines in the fundamental band of CO around 2160 and 2166 cm−1 are suggested. Thomas.Bondo@uv.es