The electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS
The B Σ - X Π (0,0) bands of a cold molecular beam sample of gold monoxide, AuO, and gold monosulfide, AuS, have been recorded at high resolution both field free and in the presence of a static electric field. The observed electric field induced splittings and shifts were analyzed to produce permane...
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| Published in | The Journal of chemical physics Vol. 146; no. 6; p. 064307 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
14.02.2017
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| Online Access | Get more information |
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| Summary: | The B
Σ
- X
Π
(0,0) bands of a cold molecular beam sample of gold monoxide, AuO, and gold monosulfide, AuS, have been recorded at high resolution both field free and in the presence of a static electric field. The observed electric field induced splittings and shifts were analyzed to produce permanent electric dipole moments, μ→
, of 2.94±0.06 D and 2.22±0.05 D for the X
Π
(v = 0) states of AuO and AuS, respectively. A molecular orbital correlation diagram is used to rationalize the trend in ground state μ→
values for AuX (X = F, Cl, O, and S) molecules. The experimentally determined μ→
are compared to those computed at the coupled-cluster singles and doubles (CCSD) level augmented with a perturbative inclusion of triple excitations (CCSD(T)) level of theory. |
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| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4975816 |