Rotational Spectra of Hydrogen-OCS van der Waals Complexes Zhenhong Yu, Kelly Higgins, and William Klemperer Department of Chemistry and Chemical Biology.

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Rotational Spectra of Hydrogen-OCS van der Waals Complexes Zhenhong Yu, Kelly Higgins, and William Klemperer Department of Chemistry and Chemical Biology Harvard University Michael McCarthy and Patrick Thaddeus Harvard-Smithsonian Center for Astrophysics

paraH 2 orthoH 2 orthoD 2 paraD and 2 1 and 5 13 jIT

Observed a-type transitions of hydrogen- OCS complexes at K -1 = 0 pH 2 -OCSoH 2 -OCSHD-OCSoD 2 -OCSpD 2 -OCS

The spectroscopic constants of hydrogen(j=0)-OCS complexes pH 2 -OCS oD 2 -OCS HD-OCS A B C JJ  JK KK JJ KK (103) (162) (75) (308) (116) (74) (297) (109) (67) (252) (184) (168) (148)2.7398(109)1.1684(97) 24.17(105)6.460(173)3.491(85) (135) (103) (155) 4.541(150)2.529(56)1.256(34)

C O S H H R a b θ β j

pH 2 -OCS oH 2 -OCS HD-OCS oD 2 -OCS pD 2 -OCS

H = H SS + H eq for oD 2 -OCS d 0 = 3 and eqQ 0 = 223 kHz for oD 2 I = 0I = 2 F = 1 (20.0) 0eqQ 0.153eqQ F = 1 (20.0) eqQ eqQ F = 3 (46.7) -0.05eqQ F = 2 (33.3) 0.175eqQ is nonzeroThe off-diagonal matrix element

Nuclear hyperfine coupling constants of hydrogen- OCS complexes d a = d 0 or eqQ a = eqQ 0 oH 2 -OCS HD-OCSoD 2 -OCS pD 2 -OCS dada eqQ a  21.2(2) 0.368(4) 0.032(4) 16(2) 0.071(9) 30(2) 0.129(8) 8.4(2) 0.333(8) 0.067(8) j = 1j = 0

Structural parameters of the hydrogen(j = 0)-OCS complexes R(Å) pH 2 -OCS HD-OCS oD 2 -OCS He-OCS Ne-OCS Ar-OCS N 2 -OCS (degree)

Summary The ground state of hydrogen-OCS complex has T- shaped geometry. The internal rotation of hydrogen molecule is decoupled from the molecular axis, leaving the end-over-end rotation of the complex well conserved. Nuclear hyperfine structure indicates that the internal rotation of hydrogen molecule is slightly hindered. The nuclear spin states I = 0 and 2 of orthoD 2 -OCS are strongly coupled through the overall rotation of the complex.