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Non-orthogonal basis sets for hyperspherical coordinate calculations on chemical reactions

Abstract:
In quantum reactive scattering calculations using hyperspherical coordinates a problem can arise in calculating Hamiltonian matrix elements between non-orthogonal basis functions from different reaction arrangement channels. The calculation of these matrix elements is considered here. It is shown that the use of particle-in-a-box functions defined within a limited interval requires special care in treating the kinetic energy operator. © 2001 Elsevier Science B.V.
Publication status:
Published

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
CHEMICAL PHYSICS LETTERS More from this journal
Volume:
346
Issue:
1-2
Pages:
149-154
Publication date:
2001-09-28
DOI:
ISSN:
0009-2614
Language:
English
Pubs id:
pubs:52764
UUID:
uuid:0839c3ec-80ae-4d43-9e4a-1d7e7acb3b69
Local pid:
pubs:52764
Source identifiers:
52764
Deposit date:
2013-11-17

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