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The Potential Energy Coefficients for Internal Rotation in CH2DSH and CHD2SH

✍ Scribed by C.Richard Quade; Mujian Liu; Chun Fu Su

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
107 KB
Volume
205
Category
Article
ISSN
0022-2852

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✦ Synopsis

An internal axis method (IAM) has been used to determine the potential energy coefficients V 1 , V 2 , and V 3 to internal rotation in CH 2 DSH and CHD 2 SH. Two torsional differences for the gauche ground states and one torsional difference for the excited states were used to fix the V's. A fourth term, K(), 3(e 2 )-2(o 2 ), determines the torsional state assignment for this Q-branch series as o 2 to e 2 that was not known previously. For CH 2 DSH, the potential energy coefficients are V 1 ϭ 4.54 cm Ϫ1 , V 2 ϭ Ϫ9.36 cm Ϫ1 , V 3 ϭ 440.50 cm Ϫ1 ; for CHD 2 SH, V 1 ϭ Ϫ4.12 cm Ϫ1 , V 2 ϭ 8.23 cm Ϫ1 , V 3 ϭ 439.65 cm Ϫ1 . Nonrigidity coefficients have also been determined for both the trans and gauche conformations of the ground state.

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