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Articles 1 - 10 of 10
Full-Text Articles in Biological and Chemical Physics
The Generality Of The Guga Mrci Approach In Columbus For Treating Complex Quantum Chemistry, Hans Lischka, Ron Shepard, Thomas Müller, Peter G. Szalay, Russell M. Pitzer, Adelia J. A. Aquino, Carol A. Parish, Et Al.
The Generality Of The Guga Mrci Approach In Columbus For Treating Complex Quantum Chemistry, Hans Lischka, Ron Shepard, Thomas Müller, Peter G. Szalay, Russell M. Pitzer, Adelia J. A. Aquino, Carol A. Parish, Et Al.
Chemistry Faculty Publications
The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calcu- lations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of dia- batization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully vari- ational …
Spectroscopy And Formation Of Lanthanum-Hydrocarbon Radicals Formed By Association And Carbon-Carbon Bond Cleavage Of Isoprene, Wenjin Cao, Dilkrushi Hewage, Dong-Sheng Yang
Spectroscopy And Formation Of Lanthanum-Hydrocarbon Radicals Formed By Association And Carbon-Carbon Bond Cleavage Of Isoprene, Wenjin Cao, Dilkrushi Hewage, Dong-Sheng Yang
Chemistry Faculty Publications
La atom reaction with isoprene is carried out in a laser-vaporization molecular beam source. The reaction yields an adduct as the major product and C—C cleaved and dehydrogenated species as the minor ones. La(C5H8), La(C2H2), and La(C3H4) are characterized with mass-analyzed threshold ionization (MATI) spectroscopy and quantum chemical computations. The MATI spectra of all three species exhibit a strong origin band and several weak vibronic bands corresponding to La-ligand stretch and ligand-based bend excitations. La(C5H8) is a five-membered metallacycle, whereas La(C2H2 …
Lanthanum-Mediated Dehydrogenation Of Butenes: Spectroscopy And Formation Of La(C4H6) Isomers, Wenjin Cao, Dilkrushi Hewage, Dong-Sheng Yang
Lanthanum-Mediated Dehydrogenation Of Butenes: Spectroscopy And Formation Of La(C4H6) Isomers, Wenjin Cao, Dilkrushi Hewage, Dong-Sheng Yang
Chemistry Faculty Publications
La atom reactions with 1-butene, 2-butene, and isobutene are carried out in a laser-vaporization molecular beam source. The three reactions yield the same La-hydrocarbon products from the dehydrogenation and carbon-carbon bond cleavage and coupling of the butenes. The dehydrogenated species La(C4H6) is the major product, which is characterized with mass-analyzed threshold ionization (MATI) spectroscopy and quantum chemical computations. The MATI spectrum of La(C4H6) produced from the La+1-butene reaction exhibits two band systems, whereas the MATI spectra produced from the La+2-butene and isobutene reactions display only a single band system. Each of these …
Detection And Characterization Of The Tin Dihydride (Snh2 And Snd2) Molecule In The Gas Phase, Tony C. Smith, Dennis J. Clouthier
Detection And Characterization Of The Tin Dihydride (Snh2 And Snd2) Molecule In The Gas Phase, Tony C. Smith, Dennis J. Clouthier
Chemistry Faculty Publications
The SnH2 and SnD2 molecules have been detected for the first time in the gas phase by laser-induced fluorescence (LIF) and emission spectroscopic techniques through the Ã1B1–X̃1A1 electronic transition. These reactive species were prepared in a pulsed electric discharge jet using (CH3)4Sn or SnH4/SnD4 precursors diluted in high pressure argon. Transitions to the electronic excited state of the jet-cooled molecules were probed with LIF, and the ground state energy levels were measured from single rovibronic level emission spectra. The LIF spectrum of SnD2 …
An Experimental And Theoretical Study Of Ã2A"Π–X~2A' Band System Of The Jet-Cooled Hbbr/Dbbr Free Radical, Mohammed Gharaibeh, Dennis J. Clouthier, Riccardo Tarroni
An Experimental And Theoretical Study Of Ã2A"Π–X~2A' Band System Of The Jet-Cooled Hbbr/Dbbr Free Radical, Mohammed Gharaibeh, Dennis J. Clouthier, Riccardo Tarroni
Chemistry Faculty Publications
The electronic spectra of the HBBr and DBBr free radicals have been studied in depth. These species were prepared in a pulsed electric discharge jet using a precursor mixture of BBr3 vapor and H2 or D2 in high pressure argon. Transitions to the electronic excited state of the jet-cooled radicals were probed with laser-induced fluorescence and the ground state energy levels were measured from the single vibronic level emission spectra. HBBr has an extensive band system in the red which involves a linear-bent transition between the two Renner-Teller components of what would be a 2Π state …
Hyperfine Rather Than Spin Splittings Dominate The Fine Structure Of The B 4Σ-–X 4Σ- Bands Of Aic, Dennis J. Clouthier, Aimable Kalume
Hyperfine Rather Than Spin Splittings Dominate The Fine Structure Of The B 4Σ-–X 4Σ- Bands Of Aic, Dennis J. Clouthier, Aimable Kalume
Chemistry Faculty Publications
Laser-induced fluorescence and wavelength resolved emission spectra of the B 4Σ−–X 4Σ− band system of the gas phase cold aluminum carbide free radical have been obtained using the pulsed discharge jet technique. The radical was produced by electron bombardment of a precursor mixture of trimethylaluminum in high pressure argon. High resolution spectra show that each rotational line of the 0-0 and 1-1 bands of AlC is split into at least three components, with very similar splittings and intensities in both the P- and R-branches. The observed structure was reproduced by assuming b …
Electropolymerized Layersas Selective Membranesin First Generation Uric Acid Biosensors, Kaiwen Chen, Grace E. Conway, Gregory A. Hamilton, Matthew L. Trawick, Michael C. Leopold
Electropolymerized Layersas Selective Membranesin First Generation Uric Acid Biosensors, Kaiwen Chen, Grace E. Conway, Gregory A. Hamilton, Matthew L. Trawick, Michael C. Leopold
Chemistry Faculty Publications
Electropolymerized films that can serve as semi-permeable membranes and provide selectivity within a xerogel-based, 1stgeneration biosensor assembly are explored in this study. Layered biosensing schemes of this nature rely primarily upon an electropolymerized ad-layer to supplement the xerogel and provide effective selectivity for detection of a targeted analyte. While effective electropolymers have been established for glucose sensing, the adaptation of the strategy to other analytes of clinical importance hinges upon the systematic evaluation of electropolymerized films to identify a selective film. Uric acid is a key species in the diagnosis/monitoring of a number of diseases and conditions. An …
An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka
An Extended Multireference Study Of The Electronic States Of Para-Benzyne, Carol A. Parish, Evan B. Wang, Hans Lischka
Chemistry Faculty Publications
A state-averaged, multireference complete active space (CAS) approach was used for the determination of the vertical excitation energies of valence and Rydberg states of para-benzyne. Orbitals were generated with a 10- and 32-state averaged multiconfigurational self-consistent field approach. Electron correlation was included using multireference configuration interaction with singles and doubles, including the Pople correction for size extensivity, multireference averaged quadratic coupled cluster (MR-AQCC) and MR-AQCC based on linear response theory. There is a very high density of electronic states in this diradical system—there are more than 17 states within 7 eV of the ground state including two 3s …
Three-Body Analytical Potential For Interacting Helium Atoms, Carol A. Parish, Clifford E. Dykstra
Three-Body Analytical Potential For Interacting Helium Atoms, Carol A. Parish, Clifford E. Dykstra
Chemistry Faculty Publications
Large basis set ab initio calculations have been carried out for a dense grid of points on the He, potential energy surface. Three-body contributions were extracted at every point, and a number of concise functional representations for the three-body potential surface were then examined. Three-body multipolar dispersion terms and other radial and angular terms were used in the representations, and an assessment of relative importance of the different terms is presented. Combined with a two-body He-He potential, the results of this work should offer a high quality interaction potential for simulations of aggregated helium.
Pairwise And Many-Body Contributions To Interaction Potentials In He(N) Clusters, Carol A. Parish, Clifford E. Dykstra
Pairwise And Many-Body Contributions To Interaction Potentials In He(N) Clusters, Carol A. Parish, Clifford E. Dykstra
Chemistry Faculty Publications
High level ab initio calculations have been carried out to assess the pairwise additivity of potentials in the attractive or well regions of the potential surfaces of clusters of helium atoms. A large basis set was employed and calculations were done at the Brueckner orbital coupled cluster level. Differences between calculated potentials for several interacting atoms and the corresponding summed pair potentials reveal the three‐body and certain higher order contributions to the interaction strengths. Attraction between rare gas atoms develops from dispersion, and so helium clusters provide the most workable systems for analyzing nonadditivity of dispersion. The results indicate that …