Exchange energy for two-active-electron diatomic systems within the surface integral method
Scott TC, Aubert-Frecon M, Andrae D, Grotendorst J, Morgan JD, Glasser ML (2004)
APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15(2): 101-128.
Zeitschriftenaufsatz
| Veröffentlicht | Englisch
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Autor*in
Scott, TC;
Aubert-Frecon, M;
Andrae, DirkUniBi;
Grotendorst, J;
Morgan, JD;
Glasser, ML
Einrichtung
Abstract / Bemerkung
We have analyzed and reduced a general (quantum-mechanical) expression for the atom-atom exchange energy formulated as a five-dimensional surface integral, which arises in studying the charge exchange processes in diatomic molecules. It is shown that this five-dimensional surface integral can be decoupled into a three-dimensional integral and a two-dimensional angular integral which can be solved analytically using a special decomposition. Exact solutions of the two-dimensional angular integrals are presented and generalized. Algebraic aspects, invariance properties and exact solutions of integrals involving Legendre and Chebyshev polynomials are also discussed.
Stichworte
symbolic integration;
molecular physics;
special;
functions and sums;
asymptotic series;
numerical integration
Erscheinungsjahr
2004
Zeitschriftentitel
APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING
Band
15
Ausgabe
2
Seite(n)
101-128
ISSN
0938-1279
eISSN
1432-0622
Page URI
https://pub.uni-bielefeld.de/record/1606337
Zitieren
Scott TC, Aubert-Frecon M, Andrae D, Grotendorst J, Morgan JD, Glasser ML. Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING. 2004;15(2):101-128.
Scott, T. C., Aubert-Frecon, M., Andrae, D., Grotendorst, J., Morgan, J. D., & Glasser, M. L. (2004). Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 15(2), 101-128. https://doi.org/10.1007/s00200-004-0156-6
Scott, TC, Aubert-Frecon, M, Andrae, Dirk, Grotendorst, J, Morgan, JD, and Glasser, ML. 2004. “Exchange energy for two-active-electron diatomic systems within the surface integral method”. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15 (2): 101-128.
Scott, T. C., Aubert-Frecon, M., Andrae, D., Grotendorst, J., Morgan, J. D., and Glasser, M. L. (2004). Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15, 101-128.
Scott, T.C., et al., 2004. Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, 15(2), p 101-128.
T.C. Scott, et al., “Exchange energy for two-active-electron diatomic systems within the surface integral method”, APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING, vol. 15, 2004, pp. 101-128.
Scott, T.C., Aubert-Frecon, M., Andrae, D., Grotendorst, J., Morgan, J.D., Glasser, M.L.: Exchange energy for two-active-electron diatomic systems within the surface integral method. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING. 15, 101-128 (2004).
Scott, TC, Aubert-Frecon, M, Andrae, Dirk, Grotendorst, J, Morgan, JD, and Glasser, ML. “Exchange energy for two-active-electron diatomic systems within the surface integral method”. APPLICABLE ALGEBRA IN ENGINEERING COMMUNICATION AND COMPUTING 15.2 (2004): 101-128.
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