Journal article

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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APA Style

Pogrebnya, S., Richardson, A., & Clary, D. (2001). Non-orthogonal basis sets for hyperspherical coordinate calculations on chemical reactions. CHEMICAL PHYSICS LETTERS, 346(1-2), 149–154.

MLA Style

Pogrebnya, S, et al. “Non-Orthogonal Basis Sets for Hyperspherical Coordinate Calculations on Chemical Reactions.” CHEMICAL PHYSICS LETTERS, vol. 346, nos. 1-2, 2001, pp. 149–54.

Chicago Style

Pogrebnya, S, A Richardson, and D Clary. 2001. “Non-Orthogonal Basis Sets for Hyperspherical Coordinate Calculations on Chemical Reactions.” CHEMICAL PHYSICS LETTERS 346 (1-2): 149–54.
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Publisher copy:: 10.1016/S0009-2614(01)00942-3

Authors

+ Pogrebnya, S More by this author

Role:: Author

+ Richardson, A More by this author

Role:: Author

+ Clary, D More by this author

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:: 10.1016/S0009-2614(01)00942-3
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
ARK identifier:: ark:/29072/ora_0839c3ec80ae4d439e4a1d7e7acb3b69

Terms of use

Copyright date:: 2001

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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