TY - JOUR
T1 - The electric dipole moments in the ground states of gold oxide, AuO, and gold sulfide, AuS
AU - Zhang, Ruohan
AU - Yu, Yuanqin
AU - Steimle, Timothy
AU - Cheng, Lan
N1 - Funding Information:
This research has been supported by a Grant (No. CHE-1265885) from the Chemistry Division of the National Science Foundation, and Lan Cheng would like to thank the Johns Hopkins University for start-up funds.
Publisher Copyright:
© 2017 Author(s).
PY - 2017/2/14
Y1 - 2017/2/14
N2 - The B2Σ− − X2Π3/2(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→el, of 2.94±0.06 D and 2.22±0.05 D for the X2Π3/2(v = 0) states of AuO and AuS, respectively. A molecular orbital correlation diagram is used to rationalize the trend in ground state μ→el values for AuX (X = F, Cl, O, and S) molecules. The experimentally determined μ→el 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.
AB - The B2Σ− − X2Π3/2(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→el, of 2.94±0.06 D and 2.22±0.05 D for the X2Π3/2(v = 0) states of AuO and AuS, respectively. A molecular orbital correlation diagram is used to rationalize the trend in ground state μ→el values for AuX (X = F, Cl, O, and S) molecules. The experimentally determined μ→el 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.
UR - http://www.scopus.com/inward/record.url?scp=85012904348&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85012904348&partnerID=8YFLogxK
U2 - 10.1063/1.4975816
DO - 10.1063/1.4975816
M3 - Article
C2 - 28201899
AN - SCOPUS:85012904348
SN - 0021-9606
VL - 146
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 6
M1 - 064307
ER -