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The reduced partitioning procedure in configuration interaction studies by Rodney Joseph Bartlett

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Published .
Written in English

Book details:

The Physical Object
Paginationix, 110 leaves.
Number of Pages110
ID Numbers
Open LibraryOL24532765M

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  Within the configuration interaction (CI) domain a multidimensional partitioning procedure is employed to provide a high‐order, nonlinear perturbation approach for the treatment of several states of the same symmetry. Two alternative methods are derived, one of which treats the states simultaneously, while the second permits one to focus on a single selected :// The reduced partitioning procedure in configuration interaction studies. By Rodney Joseph Bartlett. Abstract (Thesis) Thesis--University of Florida, (Bibliography) Bibliography: leaves Manuscript (Statement of Responsibility) By Rodney Joseph Bartlett Configuration interaction is conceptually the simplest method for solving the time-independent electronic Schrödinger equation H ^ Ψ = E Ψ under the Born-Oppenheimer approximation. The electronic wavefunction |Ψ〉 is approximated by a linear expansion of N-electron basis functions (where N is the number of electrons in the system), i.e., A simple and effective formulation of multi-configuration perturbation theory is reviewed emphasizing the various possibilities for partitioning the ://

  the sector configuration. Three approaches are presented to study the interaction between airspace partitioning and delaying flights in the presence of weather. In the first approach, only traffic flow management is applied using sector configuration from a clear weather day to establish a Our approach is motivated by the observation that an orbital-optimized seniority-zero configuration interaction (CI) expansion yields similar results to an orbital-optimized seniority-zero-plus It is argued here that the observed partitioning of heat transport between the atmosphere and ocean is a robust feature of the earth's climate and reflects two limits: (i) dominance of atmospheric mass transport in mid-to-high latitudes (Ψ A ≫ Ψ O with C A Δθ A ∼ C O Δθ O and hence H A /H O ≫ 1) and (ii) dominance of oceanic energy contrast in the Tropics (C O Δθ O ≫ C A Δθ A The wave-driven stratospheric overturning circulation, with air rising and dynamically cooling in the tropics and descending and dynamically warming in the extratropics, exerts a crucial control on stratospheric temperature and thereby on winds (e.g., Shepherd ).It also plays a key role in the transport of water vapor, ozone, and other chemical ://

  This is particularly true when the calculation is done partitioning the electrostatic free energy contributions into a van der Waals term from the molecular mechanics force field, and an electrostatic contribution computed using a continuum method [Checa et al., ]. For that reason, it has been proposed to neglect ΔG desolv in earlier ://   Many of the devastating pandemics and outbreaks of the 20th and 21st centuries have involved enveloped viruses, including influenza, HIV, SARS, MERS, and Ebola. However, little is known about the presence and fate of enveloped viruses in municipal wastewater. Here, we compared the survival and partitioning behavior of two model enveloped viruses (MHV and ϕ6) and two Several studies have applied the modified equilibrium partitioning in closed systems (EPICs) method (7) or another static headspace phase ratio (SHPR) method (8) to examine air-water partitioning 's_Law_Constants_and_Micellar. A systematic method is developed for estimating or calculating corrections for configuration interaction in atomic, molecular and nuclear wave-function ://