Abstract
Calculations have been made on an automatic machine to determine the best representation of the ground state of the hydrogen molecule-ion in terms of a linear combination of the ten hydrogen-atom wave functions 1s, 2s, 2p, 3s, 3p, 3d, 4s, 4p, 4d, 4f. An error in some earlier calculations has been noted and we have found that, if the effective value of Z is maintained at unity, the best function gives only about 75% of the experimental dissociation energy. With the inclusion of a single value of Z as a variation parameter, it is possible to get a close approximation to the true dissociation energy. A feature of the calculation is that the necessary two-centre integrals were, for the most part, evaluated in an analytical fashion by the machine.
| Language | English |
|---|---|
| Pages | 2609-2614 |
| Number of pages | 6 |
| Journal | Journal of the Chemical Society (Resumed) |
| Publication status | Published - 1956 |
| Externally published | Yes |
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Hybridization in the ground state of the hydrogen molecule-ion. / Gray, B. F.; Pritchard, H. O.; Sumner, F. H.
In: Journal of the Chemical Society (Resumed), 1956, p. 2609-2614.Research output: Contribution to journal › Article › Research › peer-review
TY - JOUR
T1 - Hybridization in the ground state of the hydrogen molecule-ion
AU - Gray, B. F.
AU - Pritchard, H. O.
AU - Sumner, F. H.
PY - 1956
Y1 - 1956
N2 - Calculations have been made on an automatic machine to determine the best representation of the ground state of the hydrogen molecule-ion in terms of a linear combination of the ten hydrogen-atom wave functions 1s, 2s, 2p, 3s, 3p, 3d, 4s, 4p, 4d, 4f. An error in some earlier calculations has been noted and we have found that, if the effective value of Z is maintained at unity, the best function gives only about 75% of the experimental dissociation energy. With the inclusion of a single value of Z as a variation parameter, it is possible to get a close approximation to the true dissociation energy. A feature of the calculation is that the necessary two-centre integrals were, for the most part, evaluated in an analytical fashion by the machine.
AB - Calculations have been made on an automatic machine to determine the best representation of the ground state of the hydrogen molecule-ion in terms of a linear combination of the ten hydrogen-atom wave functions 1s, 2s, 2p, 3s, 3p, 3d, 4s, 4p, 4d, 4f. An error in some earlier calculations has been noted and we have found that, if the effective value of Z is maintained at unity, the best function gives only about 75% of the experimental dissociation energy. With the inclusion of a single value of Z as a variation parameter, it is possible to get a close approximation to the true dissociation energy. A feature of the calculation is that the necessary two-centre integrals were, for the most part, evaluated in an analytical fashion by the machine.
UR - http://www.scopus.com/inward/record.url?scp=37049041994&partnerID=8YFLogxK
M3 - Article
SP - 2609
EP - 2614
JO - Journal of the Chemical Society (Resumed)
T2 - Journal of the Chemical Society (Resumed)
JF - Journal of the Chemical Society (Resumed)
SN - 0368-1769
ER -