Analysis of the hot H2 16O spectrum, presented by Polyansky et al. (1996, J. Mol. Spectrosc. 176, 305-315), is extended to higher vibrational states. Three hundred thirty mainly strong lines are assigned to pure rotational transitions in the (100), (001), and (020) vibrational states. These lines, which involve significantly higher rotational energy levels than were known previously, are assign...

Ultrafast photodissociation of the 2 (1)A' state of ClNO, which has an absorption spectrum peaking at 335 nm, is studied by computational and experimental methods. New potential-energy surfaces are calculated for the 1 and 2 (1)A' states at the multireference configuration interaction (MRCI) level. Wavepacket dynamics simulations performed both exactly and by using the multiconfiguration time-d...

The rovibrational spectra of molecules dissolved in liquid 4He nanodroplets display rotational structure. Where resolved, this structure has been used to determine a temperature that has been assumed to equal that of the intrinsic excitations of the helium droplets containing the molecules. Consideration of the density of states as a function of energy and total angular momentum demonstrates th...

Ab initio potential energy and dipole moment surfaces are computed for sulfur trioxide (SO3) at the CCSD(T)-F12b level of theory with appropriate triple-zeta basis sets. The analytical representations of these surfaces are used, with a slight correction, to compute pure rotational and rotation-vibration spectra of (32)S(16)O3 using the variational nuclear motion program TROVE. The calculations ...

The microscopic description of collectivity in heavy nuclei in the framework of the configuration-interaction shell model has been a major challenge. The size of the model space required for the description of heavy nuclei prohibits the use of conventional diagonalization methods. We have overcome this difficulty by using the shell model Monte Carlo (SMMC) method, which can treat model spaces t...

In a recent Letter [1], Coman et al. describe a technique to derive spectroscopic information on the structure of the parent ion, using information on slow atoms emerging from a dissociative recombination process. This form of translational energy spectroscopy was used to experimentally determine the rotational constant in the electronic ground state of the He 1 2 ion. Neutral atoms are formed ...

Single photon dissociation of bromoform using synchrotron radiation has been investigated by Fourier transform visible fluorescence spectroscopy (FTVIS). The photodissociation of bromoform in the 12-18 eV energy range results in several products, among which are the CH(A2Delta) and CH(B2Sigma) radicals. Vibrational and rotational state distributions of the CH(A2Delta) are determined from their ...

Accurate modeling of high-temperature hypersonic flows in the atmosphere requires consideration of collision-induced dissociation of molecular species and energy transfer between the translational and internal modes of the gas molecules. Here, we describe a study of the N2 + N2⟶N2 + 2N and N2 + N2⟶4N nitrogen dissociation reactions using the quasiclassical trajectory (QCT) method. The simulatio...

Dynamical calculations are performed on an ab initio potential energy surface for KCN. Approximate variational solutions of the vibrational Eckart hamihonian are presented for several states. Fundamental vibrations are found to lie at 302.7 cm -1 and 119.7 cm -1. An effective rotational hamihonian is solved for several vibrational states allowing vibrational assignments to be made to the observ...