Hybrid Slater–Gaussian‐type 1 s  orbitals for the  1 ∑       g    +     ground state of H 2  and He       2    ++ | Zendy

Leclerc JeanClaude | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Premium

Hybrid Slater–Gaussian‐type 1 s orbitals for the 1 ∑ g + ground state of H 2 and He 2 ++

Author(s) -

Leclerc JeanClaude

Publication year - 1976

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560100509

Subject(s) - wave function , slater type orbital , atomic orbital , ground state , gaussian , physics , limit (mathematics) , slater determinant , type (biology) , sto ng basis sets , atomic physics , quantum mechanics , linear combination of atomic orbitals , mathematics , mathematical analysis , electron , ecology , biology

of noninteger powers of r (or the elliptical coordinate ξ) in the definition of the 1 s AO is shown to give better approximate wave‐functions for the ground states of H 2 and He 2 ++than other functions of comparable complexity. This trend is examined for various definitions of hybrid Slater–Gaussian orbitals using a limited CI . The best optimized single‐term expansion energy is only 0.000160 a.u. above the “ SCF limit” for H 2 at R = 1.4 a.u. and 0.000382 a.u. for He 2 ++at R = 1.3 a.u.

This content is not available in your region!

Continue researching here.

Having issues? You can contact us here

Accelerating Research