A pulsed jet cavity Fourier transform microwave spectrometer has been used to measure the rotational spectra of OCCuX (X = F, Cl, Br) in the frequency range 5-21 GHz. Metal atoms were generated via laser ablation and were allowed to react with CO and a halide precursor, prior to stabilization of the products within a supersonic jet. These are the first experimental observations of OCCuF and OCC...

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...

Mass-resolved two-photon (1+1) resonance-enhanced multiphoton ionization spectra of the ~A-X transitions of various methylamine isotopomers (CH(3)NHD, CD(3)NH(2), CD(3)NHD, and CD(3)ND(2)) cooled in the supersonic jet expansion have been measured and analyzed. The band analysis using the Hamiltonian for the internal and overall rotational motions provides the accurate vibrational band positions...

We compare several standard polarized double-zeta basis sets for use in full configuration interaction benchmark computations. The 6-31G**, DZP, cc-pVDZ, and Widmark–Malmqvist– Roos atomic natural orbital ~ANO! basis sets are assessed on the basis of their ability to provide accurate full configuration interaction spectroscopic constants for several small molecules. Even though highly correlate...

− A new method of imaging spectroscopic photometry enabling us to perform the complete optical characterization of thin films exhibiting area non-uniformity in optical parameters is presented. An original imaging spectroscopic photometer operating in the reflection mode at normal incidence is used to apply this method. A CCD camera serves as a detector in this photometer. Therefore the spectral...

High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C(3)H(3)(+) molecular cation, referred to as c-C(3)H(3)(+) and l-C(3)H(3)(+). Specifically, the singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-pa...

A spectroscopic study of a variety of covalently linked thioxanthone(TX)-linker-2-(2-nitrophenyl)propoxycarbonyl(NPPOC)-substrate conjugates is presented. Herein, the TX chromophore functions as an intramolecular sensitizer to the NPPOC moiety, a photolabile protecting group used in photolithographic DNA chip synthesis. The rate of electronic energy transfer between TX and NPPOC was quantified ...

The RuC molecule has been a challenging species due to the open-shell nature of Ru resulting in a large number of low-lying electronic states. We have carried out state-of-the-art calculations using the complete active space multiconfiguration self-consistent field followed by multireference configuration interaction methods that included up to 18 million configurations, in conjunction with rel...

The dispersed fluorescence spectrum of the ground electronic state of thiophosgene, SCCl2, is analyzed in a very complex region of vibrational excitation, 7000-9000 cm(-1). The final result is that most of the inferred excited vibrational levels are assigned in terms of approximate constants of the motion. Furthermore, each level is associated with a rung on a ladder of quantum states on the ba...