Molecular energy decompositions

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Energy decomposition is a valuable tool for understanding the results of a quantum chemical calculation and connecting them with the genuine chemical concepts. We are summarizing here some of our results obtained in the last decade, and a new scheme is proposed which is capable to solve the problems which previously remained open.

Original languageEnglish
Title of host publicationEPJ Web of Conferences
Volume34
DOIs
Publication statusPublished - 2012
EventFrom Quantum Chemistry to Astrophysics: A Tribute to Pierre Valiron, QCA 2010 - Grenoble, France
Duration: Oct 5 2010Oct 5 2010

Other

OtherFrom Quantum Chemistry to Astrophysics: A Tribute to Pierre Valiron, QCA 2010
CountryFrance
CityGrenoble
Period10/5/1010/5/10

Fingerprint

decomposition
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Mayer, I. (2012). Molecular energy decompositions. In EPJ Web of Conferences (Vol. 34). [02002] https://doi.org/10.1051/epjconf/20123402002

Molecular energy decompositions. / Mayer, I.

EPJ Web of Conferences. Vol. 34 2012. 02002.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Mayer, I 2012, Molecular energy decompositions. in EPJ Web of Conferences. vol. 34, 02002, From Quantum Chemistry to Astrophysics: A Tribute to Pierre Valiron, QCA 2010, Grenoble, France, 10/5/10. https://doi.org/10.1051/epjconf/20123402002
Mayer, I. / Molecular energy decompositions. EPJ Web of Conferences. Vol. 34 2012.
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