Single-centre expansions for the hydrogen molecular ion. II
1962 ◽
Vol 58
(1)
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pp. 130-135
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Keyword(s):
In an earlier paper (Cohen and Coulson(3), referred to hereafter as I), it was shown that satisfactory energy eigenvalues and eigenfunctions for various even σ-states of may be obtained using a single-centre expansion, provided that the radial functions are properly determined. In particular, the ground-state energy at the equilibrium internuclear separation of 2 a.u. was found to be within 0·25% of the exact value (Bates, Ledsham and Stewart (2)), and the eigenfunction reproduced all the characteristics of the exact wave-function. The method has now been extended to the odd σ-states, as well as to the two lowest π-states (2pπu, 3dπg), and the results are in good agreement with the calculations of Bates et al.
2017 ◽
Vol 1
(1)
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pp. 1
1977 ◽
Vol 10
(7)
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pp. 1209-1224
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2014 ◽
Vol 23
(10)
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pp. 1450053
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2016 ◽
Vol 94
(5)
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pp. 501-506
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2016 ◽
Vol 5
(8)
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pp. 361-363
1977 ◽
Vol 10
(7)
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pp. 1225-1230
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2005 ◽
Vol 103
(3)
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pp. 267-277
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