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Articles 1 - 12 of 12
Full-Text Articles in Physics
𝒯, 𝒫-Odd Effects In The Luoh⁺ Cation, Daniel E. Maison, Leonid V. Skripnikov, Gleb Penyazkov, Matt Grau, Alexander N. Petrov
𝒯, 𝒫-Odd Effects In The Luoh⁺ Cation, Daniel E. Maison, Leonid V. Skripnikov, Gleb Penyazkov, Matt Grau, Alexander N. Petrov
Physics Faculty Publications
The LuOH+ cation is a promising system to search for manifestations of time reversal and spatial parity violation effects. Such effects in LuOH+ induced by the electron electric dipole moment eEDM and the scalar-pseudoscalar interaction of the nucleus with electrons, characterized by ks constant, in LuOH+ are studied. The enhancement factors, polarization in the external electric field, hyperfine interaction, and rovibrational structure are calculated. The study is required for the experiment preparation and extraction of the eEDM and ks values from experimental data.
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 …
The Motion Of Two Identical Masses Connected By An Ideal String Symmetrically Placed Over A Corner, Asim Gangopadhyaya, Constantin Rasinariu
The Motion Of Two Identical Masses Connected By An Ideal String Symmetrically Placed Over A Corner, Asim Gangopadhyaya, Constantin Rasinariu
Physics: Faculty Publications and Other Works
We introduce a novel, two-mass system that slides up an inclined plane while its center of mass moves down. The system consists of two identical masses connected by an ideal string symmetrically placed over a corner-shaped support. This system is similar to a double-cone that rolls up an inclined set of V-shaped rails. We find the double-cone's motion easy to demonstrate but difficult to analyze. Our example here is more straightforward to follow, and the experimental observations are in good agreement with the theoretical predictions.
The Closo-Si12C12 Molecule From Cluster To Crystal: A Theoretical Prediction, Xiaofeng F. Duan, Larry W. Burggraf
The Closo-Si12C12 Molecule From Cluster To Crystal: A Theoretical Prediction, Xiaofeng F. Duan, Larry W. Burggraf
Faculty Publications
The structure of closo-Si12C12 is unique among stable SinCm isomers (n, m > 4) because of its high symmetry, π–π stacking of C6 rings and unsaturated silicon atoms at symmetrical peripheral positions. Dimerization potential surfaces reveal various dimerization reactions that form between two closo-Si12C12 molecules through Si–Si bonds at unsaturated Si atoms. As a result the closo-Si12C12 molecule is capable of polymerization to form stable 1D polymer chains, 2D crystal layers, and 3D crystals. 2D crystal structures formed by side-side polymerization satisfy eight Si valences on each monomer …
Note: Improved Line Strengths Of Rovibrational And Rotational Transitions Within The X3Σ⁻ Ground State Of Nh, James S.A. Brooke, Peter F. Bernath, Colin M. Western
Note: Improved Line Strengths Of Rovibrational And Rotational Transitions Within The X3Σ⁻ Ground State Of Nh, James S.A. Brooke, Peter F. Bernath, Colin M. Western
Chemistry & Biochemistry Faculty Publications
Recently, a line list including positions and transition strengths was published for the NH X3Σ− rovibrational and rotational transitions. The calculation of the transition strengths requires a conversion of transition matrix elements from Hund’s case (b) to (a). The method of this conversion has recently been improved during other work on the OH X2Π rovibrational transitions, by removing an approximation that was present previously. The adjusted method has been applied to the NH line list, resulting in more accurate transition strengths. An updated line list is presented that contains all possible transitions with v′ and …
Binding Of Solvated Peptide (Eplqlkm) With A Graphene Sheet Via Simulated Coarse-Grained Approach, Somayyeh Sheikholeslami, R. B. Pandey, Nadiya Dragneva, Wely Floriano, Oleg Rubel, Stephen A. Barr, Zhifeng Kuang, Rajiv Berry, Rajesh Naik, Barry Farmer
Binding Of Solvated Peptide (Eplqlkm) With A Graphene Sheet Via Simulated Coarse-Grained Approach, Somayyeh Sheikholeslami, R. B. Pandey, Nadiya Dragneva, Wely Floriano, Oleg Rubel, Stephen A. Barr, Zhifeng Kuang, Rajiv Berry, Rajesh Naik, Barry Farmer
Faculty Publications
Binding of a solvated peptide A1 (1E 2P 3L 4Q 5L 6K 7M) with a graphene sheet is studied by a coarse-grained computer simulation involving input from three independent simulated interaction potentials in hierarchy. A number of local and global physical quantities such as energy, mobility, and binding profiles and radius of gyration of peptides are examined as a function of temperature (T). Quantitative differences (e.g., the extent of binding within a temperature range) and qualitative similarities are observed in results from three simulated potentials. Differences in variations of both local and …
Near-Infrared Photoabsorption By C(60) Dianions In A Storage Ring, U. Kadhane, J. U. Andersen, E. Bonderup, B. Concina, P. Hvelplund, M. Kirketerp, B. Suhr, B. Liu, S. Bronsted Nielsen, S. Panja, J. Rangama, K. Stochkel, S. Tomita
Near-Infrared Photoabsorption By C(60) Dianions In A Storage Ring, U. Kadhane, J. U. Andersen, E. Bonderup, B. Concina, P. Hvelplund, M. Kirketerp, B. Suhr, B. Liu, S. Bronsted Nielsen, S. Panja, J. Rangama, K. Stochkel, S. Tomita
Physics & Astronomy
We present a detailed study of the electronic structure and the stability of C(60) dianions in the gas phase. Monoanions were extracted from a plasma source and converted to dianions by electron transfer in a Na vapor cell. The dianions were then stored in an electrostatic ring, and their near-infrared absorption spectrum was measured by observation of laser induced electron detachment. From the time dependence of the detachment after photon absorption, we conclude that the reaction has contributions from both direct electron tunneling to the continuum and vibrationally assisted tunneling after internal conversion. This implies that the height of the …
Constructing Diabatic States From Adiabatic States: Extending Generalized Mulliken–Hush To Multiple Charge Centers With Boys Localization, Joseph E. Subotnik, Robert J. Cave, Sina Yeganeh, Mark A. Ratner
Constructing Diabatic States From Adiabatic States: Extending Generalized Mulliken–Hush To Multiple Charge Centers With Boys Localization, Joseph E. Subotnik, Robert J. Cave, Sina Yeganeh, Mark A. Ratner
All HMC Faculty Publications and Research
This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken–Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization …
The Structures Of Fluorene– (H2o)1,2 Determined By Rotational Coherence Spectroscopy, David M. Laman, Alan G. Joly, Douglas Ray
The Structures Of Fluorene– (H2o)1,2 Determined By Rotational Coherence Spectroscopy, David M. Laman, Alan G. Joly, Douglas Ray
All Faculty Scholarship for the College of the Sciences
Rotational coherence spectroscopy ~RCS!, via time-correlated single photon counting, and two-color resonant two-photon ionization ~R2PI! time-of-flight mass spectrometry, have been used to characterize fluorene–(water)1,2[FL– (H2O)1,2] van der Waals clusters generated in supersonic jets. Rotational coherence traces have been obtained at excitation energies corresponding to several resonant features in the S1<-S0 R2PI spectra of FL– (H2O)1,2 . RCS simulations and diagonalization of the moment of inertia tensor have been used to obtain S1 excited state rotational constants and structures of FL– (H2O)1,2 that are consistent with …
Semiclassical Application Of The Mo/Ller Operators In Reactive Scattering, Sophya V. Garashchuk, J. C. Light
Semiclassical Application Of The Mo/Ller Operators In Reactive Scattering, Sophya V. Garashchuk, J. C. Light
Faculty Publications
Mo/ller operators in the formulation of reaction probabilities in terms of wave packet correlation functions allow us to define the wave packets in the interaction region rather than in the asymptotic region of the potential surface. We combine Mo/ller operators with the semiclassical propagator of Herman and Kluk. This does not involve further approximations and can be used with any initial value representation (IVR) semiclassical propagator. Time propagation in asymptotic regions of the potential due to Mo/ller operators reduces the oscillations of the propagator integrand and improves convergence of the results with respect to the number of trajectories. The effectiveness …
Simplified Calculation Of The Stability Matrix For Semiclassical Propagation, Sophya V. Garashchuk, J. C. Light
Simplified Calculation Of The Stability Matrix For Semiclassical Propagation, Sophya V. Garashchuk, J. C. Light
Faculty Publications
We present a simple method of calculation of the stability (monodromy) matrix that enters the widely used semiclassical propagator of Herman and Kluk and almost all other semiclassical propagators. The method is based on the unitarity of classical propagation and does not involve any approximations. The number of auxiliary differential equations per trajectory scales linearly rather than quadratically with the system size. Just the first derivatives of the potential surface are needed. The method is illustrated on the collinear H3 system.
Role Of Spontaneous Emission In Ultracold Two-Color Optical Collisions, C. I. Sukenik, T. Walker
Role Of Spontaneous Emission In Ultracold Two-Color Optical Collisions, C. I. Sukenik, T. Walker
Physics Faculty Publications
We have observed violet photon emission resulting from energy-pooling collisions between ultracold Rb atoms illuminated by two colors of near-resonant infrared laser light. We have used this emission as a probe of doubly excited state ultracold collision dynamics. By varying the detuning of the lasers, we have clearly identified the effect of spontaneous emission on the collision process.