DOI: 10.1002/qua.560040207. <i>Ab initio</i> calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion

Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion

10.1002/qua.560040207

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

AbstractAb initio molecular orbital calculations of the electronic structure of the sulphate ion have been performed in which three Gaussian‐type functions are used to simulate each member of a minimal basis of Slater‐type orbitals. Comparative calculations on H2S show that such a basis excellently reproduces the properties of the valence electrons given by calculations in a Slater basis. The expansion of the basis by the addition of sulphur 3d orbitals results in a large decrease in the molecular energy (1 a.u.) and has a pronounced effect on the ordering and energy of the molecular orbitals. The results of a number of semiempirical schemes are discussed in the light of these results.

Bibliography

Hillier, I. H., & Saunders, V. R. (1970). Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion. International Journal of Quantum Chemistry, 4(2), 203â215. Portico.

Authors 2

I. H. Hillier (first)
V. R. Saunders (additional)

References 19 Referenced 50

I. H.Hillier J. Chem. Soc. A 878(1969). (10.1039/j19690000878)
10.1063/1.1711841
10.1063/1.1840615
10.1007/BF00528172
10.1002/qua.560010628 / Int. J. Quantum Chem. by Cruickshank D. W. J. (1967)
10.1063/1.1701382
I. H.HillierandV. R.Saunders unpublished results.
10.1016/0021-9991(66)90004-0
10.1063/1.1701475
10.1143/JPSJ.21.2306
W. J.Hehre R. F.StewartandJ. A.Pople Symposium of the Faraday Society No. 2 15 (1968). (10.1039/sf9680200015)
10.1063/1.1696113
10.1103/RevModPhys.23.69
10.1063/1.1671153
10.1063/1.1733573
10.1063/1.1668163
10.1063/1.1840826
10.1063/1.1701659
{'key': 'e_1_2_1_20_2', 'series-title': 'N.B.S. Applied Mathematical Series 55', 'volume-title': 'Handbook of Mathematical Functions', 'author': 'Abramowitz M.', 'year': '1964'} / Handbook of Mathematical Functions / N.B.S. Applied Mathematical Series 55 by Abramowitz M. (1964)

Dates

Type	When
Created	20 years, 7 months ago (Dec. 27, 2004, 6:20 p.m.)
Deposited	1 year, 10 months ago (Oct. 19, 2023, 5:27 a.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 6:02 p.m.)
Issued	55 years, 5 months ago (March 1, 1970)
Published	55 years, 5 months ago (March 1, 1970)
Published Online	20 years, 10 months ago (Oct. 12, 2004)
Published Print	55 years, 5 months ago (March 1, 1970)

Funders 0

None

BibTeX

@article{Hillier_1970, title={Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion}, volume={4}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.560040207}, DOI={10.1002/qua.560040207}, number={2}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Hillier, I. H. and Saunders, V. R.}, year={1970}, month=mar, pages={203–215} }

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