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Symbolic Calculation of Two‐Center Overlap Integrals Over Slater‐Type Orbitals
Author(s) -
Gümüş Sedat,
Özdoǧan Telhat
Publication year - 2004
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.200400039
Subject(s) - center (category theory) , atomic orbital , slater type orbital , slater integrals , chemistry , legendre function , type (biology) , legendre polynomials , quantum mechanics , physics , molecular orbital theory , electron , crystallography , ecology , biology
Two‐center overlap integrals over Slater type orbitals (STOs) have been expressed in terms of the well‐known Mulliken's integrals B n ( pt ) using Rodrigues's formula for normalized associated Legendre functions. A computer program is written in Mathematica 4.0 for the evaluation of two‐center overlap integrals over STOs. Using this computer program, symbolic tables are presented for two‐center overlap integrals up to quantum numbers 1 ≤ n,n ′ ≤ 3, 0 ≤ l,l ′ ≤ 2, −2 ≤ m,m ′ ≤ 2. Numerical results of this work, for some quantum sets, have also been compared with prior literature and best agreement achieved with recent works of Barnett while some discrepancies were obtained with works of Öztekin et al . and Guseinov et al .