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A moller–plesset study of the energies of AH n molecules (A = Li to F)
Author(s) -
Pople John A.,
Frisch Michael J.,
Luke Brian T.,
Binkley J. Stephen
Publication year - 2009
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.560240835
Subject(s) - møller–plesset perturbation theory , extrapolation , basis set , additive function , chemistry , gaussian , molecule , atom (system on chip) , computational chemistry , series (stratigraphy) , atomic physics , basis (linear algebra) , perturbation theory (quantum mechanics) , physics , quantum mechanics , density functional theory , mathematics , mathematical analysis , paleontology , geometry , organic chemistry , computer science , biology , embedded system
The atomization energies of the species AH n , where A is a first‐row atom Li to F, are examined by Moller–Plesset theory. Direct application of fourth‐order theory, together with the 6–311G basis is shown to be inadequate. Improvements introduced into the theory are (i) isogyric comparisons with the bond energy of the hydrogen molecule, (ii) extrapolation of the Moller–Plesset series to infinite order, and (iii) extension of the basis set by including diffuse sp ‐, extra d ‐ and f ‐type Gaussian functions. Assuming additivity of these basis set extension effects, agreement with experiment to better than č2 kcal/mol is achieved for the total atomization energies of CH 4 , NH 3 , OH 2 , and FH. The experimental data for the remaining systems are reviewed in the light of application of this new theory.