Jump to Content
Your Recent History
View Cart
LOG IN or SELECT A PURCHASE OPTION:
J. Chem. Phys. 121, 7144 (2004); http://dx.doi.org/10.1063/1.1795151 (4 pages)
Interpretation of Hund’s multiplicity rule for the carbon atom
(Received 1 July 2004; accepted 28 July 2004)
Alerts
Alert Me When Cited
Alert Me When Corrected
Tools
Download Citation
Add to MyScitation
Permissions / Reprints
Blog This Article
Print-Friendly
Research Toolkit
Share
Email Abstract
Connotea
CiteULike
del.icio.us
BibSonomy
Tweet this Article
Add to FacebookHund’s multiplicity rule is investigated for the carbon atom using quantum Monte Carlo methods. Our calculations give an accurate account of electronic correlation and obey the virial theorem to high accuracy. This allows us to obtain accurate values for each of the energy terms and therefore to give a convincing explanation of the mechanism by which Hund’s rule operates in carbon. We find that the energy gain in the triplet with respect to the singlet state is due to the greater electron-nucleus attraction in the higher spin state, in accordance with Hartree-Fock calculations and studies including correlation. The method used here can easily be extended to heavier atoms. © 2004 American Institute of Physics.
© 2004 American Institute of Physics
RELATED DATABASES
To view database links for this article,
you need to log in.
KEYWORDS and PACS
ARTICLE DATA
Digital Object Identifier
For access to fully linked references, you need to log in.
-
J. C. Slater, Phys. Rev. 34, 1293 (1929).
E. R. Davidson, J. Chem. Phys. 41, 656 (1964)JCPSA6000041000003000656000001;, 42, 4199 (1965)JCPSA6000042000012004199000001.
T. Koga, H. Matsuyama, J. S. Dehesa, and A. J. Thakkar, J. Chem. Phys. 110, 5763 (1999)JCPSA6000110000012005763000001.
K. V. Darvesh and R. J. Boyd, J. Chem. Phys. 87, 5329 (1987)JCPSA6000087000009005329000001;, 90, 5638 (1989)JCPSA6000090000010005638000001.
W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001).
J. B. Anderson, J. Chem. Phys. 65, 4121 (1976)JCPSA6000065000010004121000001.
P. J. Reynolds, D. M. Ceperley, B. J. Alder, and W. A. Lester, Jr., J. Chem. Phys. 77, 5593 (1982)JCPSA6000077000011005593000001.
R. J. Jastrow, Phys. Rev. 98, 1479 (1955).
A. J. Williamson, S. D. Kenny, G. Rajagopal, A. J. James, R. J. Needs, L. M. Fraser, W. M. C. Foulkes, and P. Maccallum, Phys. Rev. B 53, 9640 (1996).
C. J. Umrigar, K. G. Wilson, and J. W. Wilkins, Phys. Rev. Lett. 60, 1719 (1988).
P. R. C. Kent, R. J. Needs, and G. Rajagopal, Phys. Rev. B 59, 12344 (1999).
E. R. Davidson, S. A. Hagstrom, S. J. Chakravorty, V. Mesier Umar, and C. Froese Fischer, Phys. Rev. A 44, 7071 (1991).
For access to citing articles, you need to log in.
This Publication
Scitation
SPIN
Google Scholar
PubMed