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  • Open Daily: 10am - 10pm
    Alley-side Pickup: 10am - 7pm

    3038 Hennepin Ave Minneapolis, MN
    612-822-4611

Open Daily: 10am - 10pm | Alley-side Pickup: 10am - 7pm
3038 Hennepin Ave Minneapolis, MN
612-822-4611
A Multireference Density Functional Approach to the Calculation of the Excited States of Uranium Ions

A Multireference Density Functional Approach to the Calculation of the Excited States of Uranium Ions

Beck, Eric V.

Paperback

ChemistryGeneral EducationPhysics

ISBN10: 124983614X
ISBN13: 9781249836148
Publisher: Biblioscholar
Published: Oct 17 2012
Pages: 192
Weight: 0.61
Height: 0.41 Width: 6.14 Depth: 9.21
Language: English

An accurate and efficient hybrid Density Functional Theory (DFT) and Multireference Configuration Interaction (MRCI) model for computing electronic excitation energies in atoms and molecules was developed. The utility of a hybrid method becomes apparent when ground and excited states of large molecules, clusters of molecules, or even moderately sized molecules containing heavy element atoms are desired. In the case of large systems of lighter elements, the hybrid method brings to bear the numerical efficiency of the DFT method in computing the electron-electron dynamic correlation, while including non-dynamical electronic correlation via the Configuration Interaction (CI) calculation. Substantial reductions in the size of the CI expansion necessary to obtain accurate spectroscopic results are possible in the hybrid method.

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