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Language: English
Published by Biblioscholar 10/17/2012, 2012
ISBN 10: 124983614X ISBN 13: 9781249836148
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Paperback or Softback. Condition: New. A Multireference Density Functional Approach to the Calculation of the Excited States of Uranium Ions. Book.
Seller: GreatBookPrices, Columbia, MD, U.S.A.
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Seller: Ria Christie Collections, Uxbridge, United Kingdom
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Seller: GreatBookPricesUK, Woodford Green, United Kingdom
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Seller: GreatBookPricesUK, Woodford Green, United Kingdom
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Condition: New. KlappentextrnrnAn 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 .
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Language: English
Published by Creative Media Partners, LLC Okt 2012, 2012
ISBN 10: 124983614X ISBN 13: 9781249836148
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Taschenbuch. Condition: Neu. Neuware - 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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Add to basketPaperback / softback. Condition: New. This item is printed on demand. New copy - Usually dispatched within 5-9 working days.