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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Model space diabatization for quantum photochemistry

Diabatization is a procedure that transforms multiple adiabatic electronic states to a new representation in which the potential energy surfaces and the couplings between states due to the electronic Hamiltonian operator are smooth, and the couplings due to nuclear momentum are negligible. In this work, we propose a simple and general diabatization strategy, called model space diabatization, that is applicable to multi-configuration quasidegenerate perturbation theory (MC-QDPT) or its extended version (XMC-QDPT). An advantage over previous diabatization schemes is that dynamical correlation calculations are based on standard post-multi-configurational self-consistent field (MCSCF) multi-state methods even though the diabatization is based on state-averaged MCSCF results. The strategy is illustrated here by applications to LiH, LiF, and thioanisole, with the fourfold-way diabatization and XMC-QDPT, and the results illustrate its validity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

State-to-state reaction dynamics of {sup 18}O+{sup 32}O{sub 2} studied by a time-dependent quantum wavepacket method

The title isotope exchange reaction was studied by converged time-dependent wave packet calculations, where an efficient 4th order split operator was applied to propagate the initial wave packet. State-to-state differential and integral cross sections up to the collision energy of 0.35 eV were obtained with {sup 32}O{sub 2} in the hypothetical j{sub 0} = 0 state. It is discovered that the differential cross sections are largely forward biased in the studied collision energy range, due to the fact that there is a considerable part of the reaction occurring with large impact parameter and short lifetime relative to the rotational period of the intermediate complex. The oscillations of the forward scattering amplitude as a function of collision energy, which result from coherent contribution of adjacent resonances, may be a sensitive probe for examining the quality of the underlying potential energy surface. A good agreement between the theoretical and recent experimental integral and differential cross sections at collision energy of 7.3 kcal/mol is obtained. However, the theoretical results predict slightly too much forward scattering and colder rotational distributions than the experimental observations at collision energy of 5.7 kcal/mol.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Avoidance of singularities in asymptotically safe Quantum Einstein Gravity

New general spherically symmetric solutions have been derived with a cosmological “constant” Λ as a source. This Λ term is not constant but it satisfies the properties of the asymptotically safe gravity at the ultraviolet fixed point. The importance of these solutions comes from the fact that they may describe the near to the centre region of black hole spacetimes as this is modified by the Renormalization Group scaling behaviour of the fields. The consistent set of field equations which respect the Bianchi identities is derived and solved. One of the solutions (with conventional sign of temporal-radial metric components) is timelike geodesically complete, and although there is still a curvature divergent origin, this is never approachable by an infalling massive particle which is reflected at a finite distance due to the repulsive origin. Another family of solutions (of both signatures) range from a finite radius outwards, they cannot be extended to the centre of spherical symmetry, and the curvature invariants are finite at the minimum radius.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗