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Polarizability and hyperpolarizability of COS and NNO
[Display omitted] ► Carbonyl Sulphide. ► Nitrous oxide. ► Electric polarizability. ►Electric hyperpolarizability. We have used very large, purpose-oriented Gaussian-type basis sets to calculate static electric (hyper)polarizabilities for COS and NNO. For COS, we have obtained near-Hartree–Fock value...
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| Published in: | Chemical physics letters 2010-07, Vol.494 (4), p.144-149 |
|---|---|
| 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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► Carbonyl Sulphide. ► Nitrous oxide. ► Electric polarizability. ►Electric hyperpolarizability.
We have used very large, purpose-oriented Gaussian-type basis sets to calculate static electric (hyper)polarizabilities for COS and NNO. For COS, we have obtained near-Hartree–Fock values with a [9s6p5d2f1g/9s6p5d2f1g/9s8p5d2f1g] basis set. Our best SCF values for the mean first and second hyperpolarizability of COS are
β
¯
/
e
3
a
0
3
E
h
-
2
=
-
75.7
and
γ
¯
/
e
4
a
0
4
E
h
-
3
=
4966
. For NNO a [9s6p5d3f1g/9s6p5d3f1g/9s6p5d3f1g] basis yields SCF values
β
¯
/
e
3
a
0
3
E
h
-
2
=
38.0
and
γ
¯
/
e
4
a
0
4
E
h
-
3
=
1369
. Electron correlation effects have been calculated at the CCSD(T) level of theory. Our best values for the respective corrections are
β
¯
/
e
3
a
0
3
E
h
-
2
=
-
22.9
(COS), −2.2 (NNO) and
γ
¯
/
e
4
a
0
4
E
h
-
3
=
1383
(COS), 485 (NNO). |
|---|---|
| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/j.cplett.2010.06.006 |