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Accurate LCAO ground state calculations of HeH 2+ using slater‐type orbitals
Author(s) -
Etemadi Babak,
Jones Herbert W.
Publication year - 1993
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.560480867
Subject(s) - linear combination of atomic orbitals , cubic harmonic , slater type orbital , atomic orbital , sto ng basis sets , ground state , gaussian , heteronuclear molecule , atomic physics , chemistry , type (biology) , principal quantum number , quantum mechanics , diatomic molecule , physics , quantum , molecule , electron , ecology , quantum dissipation , biology
A linear combination of atomic orbitals ( LCAO ) of the Slater type is used in a variational treatment of the HeH 2+ ion to achieve excellent results for the ground state energy of this heteronuclear diatomic system. As in our recent treatment of H 2 + , we use orbitals with identical screening constants but with increasing principal quantum numbers and angular momentum. This strategy was feasible because of our ability to accurately evaluate all overlap integrals. Unlike even tempered Gaussian‐type LCAO , our results become more accurate at large interatomic separations. Using two different screening constants (one type associated with each atom) proved to be unnecessary. © 1993 John Wiley & Sons, Inc.