Basis sets in the LCAO Xα method. On the use of bond-centered basis functions in second-row homonuclear diatomics

• Published in: Chemical physics letters Vol. 114; no. 5; pp. 529 - 535
• Main Authors: Jörg, H., Rösch, N., Sabin, J.R., Dunlap, B.I.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.01.1985; Elsevier Science
• Subjects: Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics; Statistical model calculations (including thomas-fermi and thomas-fermi-dirac models); Aluminium Molecular ions; Theoretical study; Silicon Molecular ions; Silicon Molecules; Dissociation energy; Inorganic compound; Positive ion; Gaussian orbital; Vibrational transition; Diatomic molecule; Transition energy; Aluminium Molecules; Xalpha method; Ionization potential; LCAO method; Orbital; Conformation
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/0009-2614(85)85135-6

A series of LCAO (GTO) Xα calculations on the model system Si 2 has been performed in an attempt to establish standardized basis sets for molecules containing second-row atoms. In contrast to previous investigations, bond-centered orbital basis functions turned out to be unnecessary. The effect of bond-centered auxiliary basis functions was found to be rather minor. Spectroscopic constants for the lowest state of certain symmetries were obtained with an accuracy comparable to that of current CI investigations. Calculations on Si 2 +, Al 2 and Al 2 + confirmed this finding.