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TRANSLATIONAL BASIS SET CONTRACTION IN VARIATIONAL REACTIVE SCATTERING

Abstract:

A new translational basis set is introduced for quantum reactive scattering calculations that use the log derivative version of the Kohn variational principle. This basis set, which is similar in many respects to that used in electron-atom scattering calculations by Burke and Robb, is obtained by contracting a primitive basis of Lobatto shape functions to the box eigenfunctions of a one-dimensional reference Hamiltonian H0. In addition, a single energy-dependent scattering function is include...

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Publication status:
Published

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Publisher copy:
10.1063/1.459539

Authors


MANOLOPOULOS, D More by this author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
93
Issue:
1
Pages:
403-411
Publication date:
1990-07-01
DOI:
ISSN:
0021-9606
URN:
uuid:34e3840e-4245-4ea8-a1ce-d1e5c4f39fc2
Source identifiers:
43369
Local pid:
pubs:43369
Language:
English

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