| 21. |
The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium |
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Molecular Physics,
Volume 98,
Issue 16,
2000,
Page 1227-1231
Steven S. Wesolowski,
Edward F. Valeev,
Rollin A. King,
Victor Baranovski,
Henry F. Schaefer,
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摘要:
Atomic natural orbital (ANO) basis sets for calcium may produce surprisingly poor atomic and molecular properties and energetics. The weaknesses in these basis sets may be traced primarily to deficiencies within the sets of d functions which are incapable of effectively correlating the 3s and 3p electrons. Examples are given which show that addition of tight d functions to the ANO basis is required to achieve qualitatively correct energetics and structures for conventionally bonded calcium compounds.
ISSN:0026-8976
DOI:10.1080/00268970050080582
出版商:Taylor & Francis Group
年代:2000
数据来源: Taylor
|
| 22. |
Morphology of the f ? f intensity parameters |
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Molecular Physics,
Volume 98,
Issue 16,
2000,
Page 1233-1241
Lidia Smentek,
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PDF (203KB)
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摘要:
The structure of the intensity parameters understood within the framework ofab initio
ISSN:0026-8976
DOI:10.1080/00268970050080591
出版商:Taylor & Francis Group
年代:2000
数据来源: Taylor
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| 23. |
Hund's rules,jjcoupling and thegnelectron configurations |
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Molecular Physics,
Volume 98,
Issue 16,
2000,
Page 1243-1244
Brian G. Wybourne,
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摘要:
The role of Hund's rules for the determination of the ground states of superheavy elements is considered.
ISSN:0026-8976
DOI:10.1080/00268970050080609
出版商:Taylor & Francis Group
年代:2000
数据来源: Taylor
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| 24. |
Charlotte Froese Fischer: List of Publications |
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Molecular Physics,
Volume 98,
Issue 16,
2000,
Page 1245-1251
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PDF (135KB)
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ISSN:0026-8976
DOI:10.1080/00268970050080618
出版商:Taylor & Francis Group
年代:2000
数据来源: Taylor
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