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New basis sets for xenon and the interaction polarizability of two xenon atoms
We have constructed a sequence of new basis sets for xenon. They range from [9s8p7d1f] to [9s8p7d5f3g] and have been especially designed for intermolecular interaction studies. We have tested their performance by calculating ab initio and DFT values of the interaction dipole polarizability of two xe...
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| Published in: | Chemical physics letters 2004-09, Vol.396 (1), p.59-65 |
|---|---|
| Main Authors: | , , |
| Format: | Article |
| Language: | English |
| Citations: | Items that this one cites Items that cite this one |
| Online Access: | Get full text |
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| Summary: | We have constructed a sequence of new basis sets for xenon. They range from [9s8p7d1f] to [9s8p7d5f3g] and have been especially designed for intermolecular interaction studies. We have tested their performance by calculating ab initio and DFT values of the interaction dipole polarizability of two xenon atoms. We show that a widely used density functional theory method yields qualitatively correct interaction polarizability curves. Near the estimated equilibrium of
R
e
≈
8.5
a
0 for Xe
2 second-order Møller–Plesset perturbation theory predicts a monotonic decrease of the anisotropy as
Δ
α
int
(
R
)
/
e
2
a
0
2
E
h
-
1
≈
7.42
-
2.24
(
R
-
R
e
)
+
0.31
(
R
-
R
e
)
2
, in agreement with the recent experimental estimate. |
|---|---|
| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/j.cplett.2004.07.122 |