Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method

Scott TC, Aubert-Frecon M, Hadinger G, Andrae D, Grotendorst J, Morgan JD (2004)
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 37(22): 4451-4469.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Abstract / Bemerkung
We present a general procedure. based on the Holstein-Herring method. for calculating exactly the leading term in the exponentially small exchange, energy splitting between two asymptotically degenerate states of a diatomic molecule or molecular ion. The general formulae we have derived are shown to reduce correctly to the previously known exact results for the specific cases of the lowest Sigma and Pi states of H-2(+). We then apply our general formulae 2 to calculate the exchange energy splittincys between the lowest states of the diatomic alkali cations K-2(+), Rb-2(+) and Cs-2, which are isovalent to H-2(+). Our results are found to be in very good agreement with the best available experimental data and ab initio calculations.
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Zeitschriftentitel
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
Band
37
Zeitschriftennummer
22
Seite
4451-4469
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Scott TC, Aubert-Frecon M, Hadinger G, Andrae D, Grotendorst J, Morgan JD. Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS. 2004;37(22):4451-4469.
Scott, T. C., Aubert-Frecon, M., Hadinger, G., Andrae, D., Grotendorst, J., & Morgan, J. D. (2004). Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 37(22), 4451-4469. doi:10.1088/0953-4075/37/22/005
Scott, T. C., Aubert-Frecon, M., Hadinger, G., Andrae, D., Grotendorst, J., and Morgan, J. D. (2004). Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 37, 4451-4469.
Scott, T.C., et al., 2004. Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 37(22), p 4451-4469.
T.C. Scott, et al., “Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method”, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, vol. 37, 2004, pp. 4451-4469.
Scott, T.C., Aubert-Frecon, M., Hadinger, G., Andrae, D., Grotendorst, J., Morgan, J.D.: Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS. 37, 4451-4469 (2004).
Scott, TC, Aubert-Frecon, M, Hadinger, G, Andrae, Dirk, Grotendorst, J, and Morgan, JD. “Asymptotically exact calculation of the exchange energies of one-active-electron diatomic ions with the surface integral method”. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS 37.22 (2004): 4451-4469.