A note on the interaction-induced electric quadrupole moment of two xenon atoms
•Xenon pairs.•Electric quadrupole moment (Θ).•Bond-length dependence of Θ. We have used flexible Gaussian-type basis sets and high-level ab initio methods to calculate the interaction-induced quadrupole (Θ) and hexadecapole (Φ) moment of the Xe⋯Xe pair in the region 4≤R/a0≤15. A very large [15s12p9d...
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| Published in: | Chemical physics letters Vol. 647; pp. 114 - 116 |
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| Main Author: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
Elsevier B.V
01-03-2016
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| Online Access: | Get full text |
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| Summary: | •Xenon pairs.•Electric quadrupole moment (Θ).•Bond-length dependence of Θ.
We have used flexible Gaussian-type basis sets and high-level ab initio methods to calculate the interaction-induced quadrupole (Θ) and hexadecapole (Φ) moment of the Xe⋯Xe pair in the region 4≤R/a0≤15. A very large [15s12p9d5f1g] basis set yields (at R/a0=4) Θint=−10.3709 and −10.4487 ea02 at the SCF and MP2 level, respectively. At the coupled cluster (CCSD) level the electron correlation correction is positive for both moments around the theoretical internuclear separation of 8.5 a0. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/j.cplett.2016.01.051 |