Abstract
The applicability of a combined open-shell Hartree-Fock theory of atomic-molecular and nuclear systems to the states of a single configuration which has the arbitrary symmetry of open shells is explicitly demonstrated by calculations based on the combined Hartree-Fock-Roothaan equations for atoms. As examples of an application of the combined theory using single-zeta Slater-type basis sets, the calculations have been performed for the lowest states of the lowest and excited electronic configurations of carbon and nitrogen atoms containing one-, two- and three-open shells. For the case of single-open shells for carbon and nitrogen atoms, the double-zeta basis-set calculations are also presented. The results of computer calculations for the orbitals, kinetic and total energies, linear combination coefficients and virial ratios are given.
Similar content being viewed by others
References
CCJ Roothaan (1960) Rev Mod Phys 32 179 Occurrence Handle0092.23203 Occurrence Handle10.1103/RevModPhys.32.179 Occurrence Handle1960RvMP...32..179R Occurrence Handle129358
S Huzinaga (1969) J Chem Phys 51 3971 Occurrence Handle10.1063/1.1672617 Occurrence Handle1969JChPh..51.3971H
K Hirao H Nakatsuji (1973) J Chem Phys 59 1457 Occurrence Handle10.1063/1.1680203 Occurrence Handle1973JChPh..59.1457H
T Kagawa (1975) Phys Rev A 12 2245 Occurrence Handle10.1103/PhysRevA.12.2245 Occurrence Handle1975PhRvA..12.2245K
HJ Silverstone (1977) J Chem Phys 67 4172 Occurrence Handle10.1063/1.435396 Occurrence Handle1977JChPh..67.4172S
R Carbo JM Riera (1978) Lecture notes in chemistry, vol. 5: A general SCF theory Springer Berlin Heidelberg
G Fick J Wirsich (1980) Int J Quantum Chem 18 753 Occurrence Handle10.1002/qua.560180310
M Haser (1991) J Chem Phys 95 8259 Occurrence Handle10.1063/1.461305 Occurrence Handle1991JChPh..95.8259H Occurrence Handle1135692
K Koc Y Ishikawa (1994) Phys Rev A 49 794 Occurrence Handle10.1103/PhysRevA.49.794 Occurrence Handle1994PhRvA..49..794K
PM Kozlowski ER Davidson (1994) Chem Phys Lett 226 440 Occurrence Handle10.1016/0009-2614(94)00763-2 Occurrence Handle1994CPL...226..440K
II Guseinov (2007) J Math Chem 42 177 Occurrence Handle1119.92071 Occurrence Handle10.1007/s10910-006-9090-0 Occurrence Handle2344128
JC Slater (1960) Quantum theory of atomic structure NumberInSeries2 McGraw-Hill New York Occurrence Handle0094.44702
N Bessis G Bessis (1981) J Chem Phys 74 6 Occurrence Handle10.1063/1.441475
E Clementi C Roetti (1974) Atom Data Nucl Data Tables 14 177 Occurrence Handle10.1016/S0092-640X(74)80016-1 Occurrence Handle1974ADNDT..14..177C
H Tatewaki T Koga Y Sakai AJ Thakkar (1994) J Chem Phys 101 4945 Occurrence Handle10.1063/1.467417 Occurrence Handle1994JChPh.101.4945T
Author information
Authors and Affiliations
Corresponding author
Additional information
Correspondence: I. I. Guseinov, Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, 17100 Çanakkale, Turkey
Rights and permissions
About this article
Cite this article
Guseinov, I., Mamedov, B., Ertürk, M. et al. Application of combined Hartree-Fock-Roothaan theory to atoms with an arbitrary number of closed and open shells of any symmetry. Few-Body Systems 41, 211–220 (2007). https://doi.org/10.1007/s00601-007-0179-1
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00601-007-0179-1