Static Dipole Polarizability and Hyperpolarizability of F2 from Density Functional Theory Calculations. Similarities and Dissimilarities with Conventional ab initio Results
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We have calculated the bond-length dependence of the static dipole polarizability and hyperpolarizability of F2 relying on finite-field density functional calculations. At the internuclear separation of Re = 2.66816 a0 we obtain α/ e2a0 2Eh-1 = 8.73 (B3LYP) and 8.60 (B3PW91),α./ e2a0 2Eh-1 = 6.42 (B3LYP) and 6.32 (B3PW91), γ / e4a04Eh-3 = 535 (B3LYP) and 503 (B3PW91) with a large, flexible [9s6p4d1f] basis set. For all three properties we observe that both B3LYPand B3PW91 yield values above the more accurate CCSD(T) results: CCSD(T) < B3PW91 < B3LYP. The discrepancy between DFT and conventional ab initio methods is more pronounced for the anisotropy of the (hyper)polarizability.
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| All Time | Past 365 days | Past 30 Days | |
|---|---|---|---|
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Static Dipole Polarizability and Hyperpolarizability of F2 from Density Functional Theory Calculations. Similarities and Dissimilarities with Conventional ab initio Results
In: Computing LettersSearch for other papers by George Maroulis in
Current site
Google Scholar
PubMed
Search for other papers by Constantine Makris in
Current site
Google Scholar
PubMed
We have calculated the bond-length dependence of the static dipole polarizability and hyperpolarizability of F2 relying on finite-field density functional calculations. At the internuclear separation of Re = 2.66816 a0 we obtain α/ e2a0 2Eh-1 = 8.73 (B3LYP) and 8.60 (B3PW91),α./ e2a0 2Eh-1 = 6.42 (B3LYP) and 6.32 (B3PW91), γ / e4a04Eh-3 = 535 (B3LYP) and 503 (B3PW91) with a large, flexible [9s6p4d1f] basis set. For all three properties we observe that both B3LYPand B3PW91 yield values above the more accurate CCSD(T) results: CCSD(T) < B3PW91 < B3LYP. The discrepancy between DFT and conventional ab initio methods is more pronounced for the anisotropy of the (hyper)polarizability.
| All Time | Past 365 days | Past 30 Days | |
|---|---|---|---|
| Abstract Views | 236 | 52 | 9 |
| Full Text Views | 9 | 0 | 0 |
| PDF Views & Downloads | 5 | 0 | 0 |
