Molecular valence calculations for third row, main group elements (K-Kr)

Eini Puhakka, Pipsa Hirva (Corresponding Author), Tapani Pakkanen

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)

Abstract

In this work the previously developed valence method based on stepwise density matrix approximations has been extended for third row, main group elements (K-Kr). All the approximations have been tested separately in atomic calculations and their contributions to the valence total energies have been presented. Molecular test calculations have been carried out for third row hydrides and chlorides.
Original languageEnglish
Pages (from-to)79-85
JournalJournal of Molecular Structure: THEOCHEM
Volume333
Issue number1-2
DOIs
Publication statusPublished - 1995
MoE publication typeA1 Journal article-refereed

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Chlorides
valence
approximation
Hydrides
hydrides
chlorides
energy

Cite this

Puhakka, Eini ; Hirva, Pipsa ; Pakkanen, Tapani. / Molecular valence calculations for third row, main group elements (K-Kr). In: Journal of Molecular Structure: THEOCHEM. 1995 ; Vol. 333, No. 1-2. pp. 79-85.
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Molecular valence calculations for third row, main group elements (K-Kr). / Puhakka, Eini; Hirva, Pipsa (Corresponding Author); Pakkanen, Tapani.

In: Journal of Molecular Structure: THEOCHEM, Vol. 333, No. 1-2, 1995, p. 79-85.

Research output: Contribution to journalArticleScientificpeer-review

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AU - Puhakka, Eini

AU - Hirva, Pipsa

AU - Pakkanen, Tapani

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AB - In this work the previously developed valence method based on stepwise density matrix approximations has been extended for third row, main group elements (K-Kr). All the approximations have been tested separately in atomic calculations and their contributions to the valence total energies have been presented. Molecular test calculations have been carried out for third row hydrides and chlorides.

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DO - 10.1016/0166-1280(94)03941-D

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