Premium
Calculation of Negative Ions of B, C, N, O and F Using Noninteger n Slater Type Orbitals
Author(s) -
Guseinov I. I.,
Ertürk M.,
Şahin E.,
Aksu H.,
Bağcı A.
Publication year - 2008
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200800045
Subject(s) - slater type orbital , chemistry , atomic orbital , ion , type (biology) , atomic physics , projection (relational algebra) , sto ng basis sets , electron , computational chemistry , linear combination of atomic orbitals , quantum mechanics , physics , mathematics , ecology , organic chemistry , biology , algorithm
Combined Hartree‐Fock‐Roothaan calculations have been performed using noninteger n Slater type orbitals for the ground states of the lowest electron configurations 1s 2 2s 2 2p n (2 ≤ n ≤ 6) for negative ions of B, C, N, O and F. These results are compared with the corresponding results obtained from the use of integer n Slater type orbitals. All of the nonlinear parameters are fully optimized. The results of calculation of coupling‐projection coefficients, orbital and total energies and virial ratios are presented. It is shown that the noninteger n Slater type orbitals, in general, improve the orbital energies.