Skip to main content

News about Scitation

In December 2016 Scitation will launch with a new design, enhanced navigation and a much improved user experience.

To ensure a smooth transition, from today, we are temporarily stopping new account registration and single article purchases. If you already have an account you can continue to use the site as normal.

For help or more information please visit our FAQs.

banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
/content/aip/journal/jcp/139/19/10.1063/1.4832495
1.
1. P. Geerlings, F. De Proft, and W. Langenaeker, Chem. Rev. 103, 1793 (2003).
http://dx.doi.org/10.1021/cr990029p
2.
2. J. P. Perdew, R. G. Parr, M. Levy, and J. Balduz, Jr., Phys. Rev. Lett. 49, 1691 (1982).
http://dx.doi.org/10.1103/PhysRevLett.49.1691
3.
3. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
4.
4. D. Ter Haar, Rep. Prog. Phys. 24, 304 (1961).
http://dx.doi.org/10.1088/0034-4885/24/1/307
5.
5. K. Blum, Density Matrix Theory and Applications (Plenum, New York, 1981).
6.
6. P. O. Löwdin, Phys. Rev. 97, 1474 (1955).
http://dx.doi.org/10.1103/PhysRev.97.1474
7.
7. E. R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic, New York, 1976).
8.
8. A. J. Coleman and V. I. Yukalov, Reduced Density Matrices: Coulson's Challenge (Springer, New York, 2000).
9.
9. H. Kummer, J. Math. Phys. 8, 2063 (1967).
http://dx.doi.org/10.1063/1.1705122
10.
10. R. C. Bochicchio and D. Rial, J. Chem. Phys. 137, 226101 (2012).
http://dx.doi.org/10.1063/1.4771955
11.
11. G. G. Emch, Algebraic Methods in Statistical Mechanics and Quantum Field Theory (Wiley-Interscience, New York, 1972).
12.
12. R. C. Bochicchio, L. Lain, and A. Torre, Chem. Phys. Lett. 375, 45 (2003), and references therein.
http://dx.doi.org/10.1016/S0009-2614(03)00805-4
13.
13. R. C. Bochicchio, J. Mol. Struct.: THEOCHEM 228, 209 (1991), and references therein.
http://dx.doi.org/10.1016/0166-1280(91)90058-R
14.
14. R. M. Lobayan and R. C. Bochicchio, Chem. Phys. Lett. 557, 154 (2013), and references therein.
http://dx.doi.org/10.1016/j.cplett.2012.11.093
15.
15. C. Valdemoro, Int. J. Quantum Chem. 60, 131 (1996).
http://dx.doi.org/10.1002/(SICI)1097-461X(1996)60:1<131::AID-QUA14>3.0.CO;2-I
16.
16. P. O. Löwdin, Int. J. Quantum Chem. 21, 275 (1982), and references therein.
http://dx.doi.org/10.1002/qua.560210126
17.
17. P. Surján, Second Quantized Approach to Quantum Chemistry (Springer, Berlin, 1989).
18.
18. D. A. Mazziotti, Phys. Rev. A 57, 4219 (1998).
http://dx.doi.org/10.1103/PhysRevA.57.4219
19.
19. R. McWeeny, Methods of Molecular Quantum Mechanics (Academic, San Diego, 2001).
20.
20. P. Ayers and M. Levy, Theor. Chem. Acc. 103, 353 (2000).
http://dx.doi.org/10.1007/s002149900093
21.
21. D. R. Alcoba, R. C. Bochicchio, G. E. Massacessi, L. Lain, and A. Torre, Phys. Rev. A 75, 012509 (2007).
http://dx.doi.org/10.1103/PhysRevA.75.012509
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/19/10.1063/1.4832495
Loading
/content/aip/journal/jcp/139/19/10.1063/1.4832495
Loading

Data & Media loading...

Loading

Article metrics loading...

/content/aip/journal/jcp/139/19/10.1063/1.4832495
2013-11-19
2016-12-04

Abstract

Grand-canonical like descriptions of many electron atomic and molecular open systems which are characterized by a non-integer number of electrons are presented. Their associated reduced density matrices (RDMs) are obtained by introducing the contracting mapping for this type of distributions. It is shown that there is loss of information when connecting RDMs of different order by partial contractions. The energy convexity property of these systems simplifies the description. Consequently, this formulation opens the possibility to a new look for chemical descriptors such as chemical potential and reactivity among others. Examples are presented to discuss the theoretical aspects of this work.

Loading

Full text loading...

/deliver/fulltext/aip/journal/jcp/139/19/1.4832495.html;jsessionid=kWs8AGd-IOg_GlihvyWQQwo8.x-aip-live-03?itemId=/content/aip/journal/jcp/139/19/10.1063/1.4832495&mimeType=html&fmt=ahah&containerItemId=content/aip/journal/jcp
true
true

Access Key

  • FFree Content
  • OAOpen Access Content
  • SSubscribed Content
  • TFree Trial Content
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
/content/realmedia?fmt=ahah&adPositionList=
&advertTargetUrl=//oascentral.aip.org/RealMedia/ads/&sitePageValue=jcp.aip.org/139/19/10.1063/1.4832495&pageURL=http://scitation.aip.org/content/aip/journal/jcp/139/19/10.1063/1.4832495'
Right1,Right2,Right3,