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Full-Text Articles in Physics
Interaction Second Virial Coefficients From A Recent H2-Co Potential Energy Surface, J. Gottfried, George C. Mcbane
Interaction Second Virial Coefficients From A Recent H2-Co Potential Energy Surface, J. Gottfried, George C. Mcbane
Peer Reviewed Articles
No abstract provided.
State-To-State Rotational Excitation Of Co By H2 Near 1000 Cm-1 Collision Energy, Stiliana Antonova, Antonis P. Tsakotellis, Ao Lin, George C. Mcbane
State-To-State Rotational Excitation Of Co By H2 Near 1000 Cm-1 Collision Energy, Stiliana Antonova, Antonis P. Tsakotellis, Ao Lin, George C. Mcbane
Peer Reviewed Articles
Relative state-to-state rotationally inelastic cross sections for excitation of carbon monoxide by hydrogen were measured in a crossed molecular beam experiment at collision energies 795, 860, and 991 cm-1. The results are compared to predictions of a recent ab initio potential energy surface [J. Chem. Phys. 108, 3554 (1998)]. The agreement is very good. A comparison with older data on thermally averaged total depopulation cross sections [Chem. Phys. 53, 165 (1980)] indicates that the absolute magnitudes of the cross sections predicted by the surface are too high. The CO excitation is dominated by collisions that are …
Collisional Dynamics Of Bi2 A(0U+). I. Quantum-Resolved Vibrational Energy Transfer For V′=0–4, Robert E. Franklin, Glen P. Perram
Collisional Dynamics Of Bi2 A(0U+). I. Quantum-Resolved Vibrational Energy Transfer For V′=0–4, Robert E. Franklin, Glen P. Perram
Faculty Publications
Vibrational-to-translational energy transfer between the lowest vibrational levels (v′=0–4) of the A(0+u) state of Bi2 has been investigated using spectrally resolved, laser-induced fluorescence techniques. The small vibrational spacing (ω′e≃132 cm−1) leads to highly nonadiabatic conditions, particularly for the Bi2(A)–He collision pair. However, the Δv=−1 transition probabilities for collisions with the rare gases range from 0.75% to 1.75% per collision, considerably lower than would be anticipated from standard vibrational energy transfer theory. Multiquantum (Δv′=±2) transfer rates are low, consistent with the low anharmonicity of the A(0+u) state. The rates for …
State To State Ne-Co Rotationally Inelastic Scattering, Stiliana Antonova, Ao Lin, Antonis P. Tsakotellis, George C. Mcbane
State To State Ne-Co Rotationally Inelastic Scattering, Stiliana Antonova, Ao Lin, Antonis P. Tsakotellis, George C. Mcbane
Peer Reviewed Articles
Measurements of state-to-state integral cross sections for rotational excitation of CO by collisions with Ne are reported. The measurements were performed in crossed molecular beams with resonance enhanced multiphoton detection at collision energies of 711 and 797 cm-1. The cross sections display strong interference structure, with a propensity for odd Δj below Δj=10. Predictions of the ab initio potential surface of Moszynski et al. [J. Phys. Chem. A 101, 4690 (1997)] and the new ab initio surface of McBane and Cybulski [J. Chem. Phys. 110, 11734 (1999), preceding paper] are compared to the …
An Ab Initio Potential Energy Surface For The Ne-Co, George C. Mcbane, Slawomir M. Cybulski
An Ab Initio Potential Energy Surface For The Ne-Co, George C. Mcbane, Slawomir M. Cybulski
Peer Reviewed Articles
A new ab initio two-dimensional potential energy surface for the Ne-CO interaction is described. The surface was obtained by the supermolecule method at the CCSD(T) level of theory. It is compared with several experimental data sets and with the symmetry-adapted perturbation theory (SAPT) surface of Moszynski et al. [J. Phys. Chem. A 101, 4690 (1997)]. The new surface gives modestly better predictions of experimental results that depend on close approach of Ne to CO, but does not describe the ground state geometry as well as the SAPT surface.
The He-Lih Potential Energy Surface Revisited. I. An Interpolated Rigid Rotor Surface, Robert Hinde
The He-Lih Potential Energy Surface Revisited. I. An Interpolated Rigid Rotor Surface, Robert Hinde
Chemistry Publications and Other Works
We reconsider the potential energy surface of the He–LiH system recently examined by Gianturco and co-workers [F. A. Gianturco et al., Chem. Phys. 215, 227 (1997)]. We compute the He–LiH interaction energy at the CCSD(T) level using large correlation consistent atomic basis sets supplemented with bond functions. To capture the severe anisotropy of the He–LiH potential, we interpolate our ab initio points in the angular direction with cubic splines, then expand the splines in terms of Legendre polynomials. The resulting smooth potential surface differs substantially from that of Gianturco et al.; in particular, our attractive He–LiH well is more …
Reply To Comment On ‘Nondipole Resonant X-Ray-Raman Spectroscopy: Polarized Inelastic Scattering At The K Edge Of Cl2,’, J. D. Mills, J. A. Sheehy, T. A. Ferrett, S. H. Southworth, R. Mayer, Dennis W. Lindle, P. W. Langhoff
Reply To Comment On ‘Nondipole Resonant X-Ray-Raman Spectroscopy: Polarized Inelastic Scattering At The K Edge Of Cl2,’, J. D. Mills, J. A. Sheehy, T. A. Ferrett, S. H. Southworth, R. Mayer, Dennis W. Lindle, P. W. Langhoff
Chemistry and Biochemistry Faculty Research
Mills et al. Reply: In their Comment on our Letter [1], Gel’mukhanov and Ågren [2] reiterate recent assertions [3] based on their earlier theoretical studies [4]. The primary purpose of their Comment is apparently to refute our stated conclusion that core-excited-state localization/ delocalization mechanisms are irrelevant to interpretations of reported Raman scattering experiments on homonuclear diatomic molecules.
Cumulative Reaction Probability In Terms Of Reactant-Product Wave Packet Correlation Functions, Sophya V. Garashchuk, D. J. Tannor
Cumulative Reaction Probability In Terms Of Reactant-Product Wave Packet Correlation Functions, Sophya V. Garashchuk, D. J. Tannor
Faculty Publications
We present new expressions for the cumulative reaction probability (N(E)), cast in terms of time-correlation functions of reactant and product wave packets. The derivation begins with a standard trace expression for the cumulative reaction probability, expressed in terms of the reactive scattering matrix elements in an asymptotic internal basis. By combining the property of invariance of the trace with a wave packet correlation function formulation of reactive scattering, we obtain an expression for N(E) in terms of the correlation matrices of incoming and outgoing wave packets which are arbitrary in the internal coordinates. This formulation, like other recent formulations of …
Semiclassical Calculation Of Cumulative Reaction Probabilities, Sophya V. Garashchuk, D. J. Tannor
Semiclassical Calculation Of Cumulative Reaction Probabilities, Sophya V. Garashchuk, D. J. Tannor
Faculty Publications
Calculation of chemical reaction rates lies at the very core of theoretical chemistry. The essential dynamical quantity which determines the reaction rate is the energy-dependent cumulative reaction probability, N(E), whose Boltzmann average gives the thermal rate constant, k(T). Converged quantum mechanical calculations of N(E) remain a challenge even for three- and four-atom systems, and a longstanding goal of theoreticians has been to calculate N(E) accurately and efficiently using semiclassical methods. In this article we present a variety of methods for achieving this goal, by combining semiclassical initial value …