Energy decompositions according to physical space partitioning schemes: treatments of the density cumulant. 2007

Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
Departamento de FĂ­sica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina.

This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba et al., J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density cumulant arising from the second-order reduced density matrix at correlated level, whose contributions can be assigned to one-center or to two-center terms in the energy partitioning. Our treatments are applied within two physical space partitioning schemes: the Bader partitioning into atomic basins and the fuzzy atom procedure. The results obtained in selected molecules are analyzed and discussed in detail.

UI MeSH Term Description Entries

Related Publications

Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
October 2006, Physical chemistry chemical physics : PCCP,
Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
June 2007, The Journal of chemical physics,
Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
January 2007, Faraday discussions,
Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
October 2018, Journal of molecular modeling,
Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
March 2018, The journal of physical chemistry. A,
Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
November 2014, The Journal of chemical physics,
Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
August 1986, Physical review. A, General physics,
Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
January 2013, Journal of chemical theory and computation,
Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
September 2021, The Review of scientific instruments,
Diego R Alcoba, and Alicia Torre, and Luis Lain, and Roberto C Bochicchio
February 2019, The journal of physical chemistry. A,
Copied contents to your clipboard!