A Hybrid approach to molecular continuum processes combiningGaussian basis functions and the discrete variable representation

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Gaussian basis functions, routinely employed in molecular electronic structure calculations, can be combined with numerical grid-based functions in a discrete variable representation to provide an efficient method for computing molecular continuum wave functions. This approach, combined with exterior complex scaling, obviates the need for slowly convergent single-center expansions, and allows one to study a variety of electron-molecule collision problems. The method is illustrated by computation of various bound and continuum properties of H2+.

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Rescigno, Thomas N.; Horner, Daniel A.; Yip, Frank L. & McCurdy,C. William August 29, 2005.

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Gaussian basis functions, routinely employed in molecular electronic structure calculations, can be combined with numerical grid-based functions in a discrete variable representation to provide an efficient method for computing molecular continuum wave functions. This approach, combined with exterior complex scaling, obviates the need for slowly convergent single-center expansions, and allows one to study a variety of electron-molecule collision problems. The method is illustrated by computation of various bound and continuum properties of H2+.

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  • Journal Name: Physical Review A; Journal Volume: 72; Journal Issue: 5; Related Information: Journal Publication Date: November22005

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  • Report No.: LBNL--59090
  • Grant Number: DE-AC02-05CH11231
  • DOI: 10.1103/PhysRevA.72.052709 | External Link
  • Office of Scientific & Technical Information Report Number: 862085
  • Archival Resource Key: ark:/67531/metadc794542

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  • August 29, 2005

Added to The UNT Digital Library

  • Dec. 19, 2015, 7:14 p.m.

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  • April 1, 2016, 8:04 p.m.

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Rescigno, Thomas N.; Horner, Daniel A.; Yip, Frank L. & McCurdy,C. William. A Hybrid approach to molecular continuum processes combiningGaussian basis functions and the discrete variable representation, article, August 29, 2005; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc794542/: accessed September 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.