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The Potential Energy Coefficients for Internal Rotation in CH(2)DSH and CHD(2)SH
Abstract:
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(varsigma), 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) = 4.54 cm(-1), V(2) = -9.36 cm(-1), V(3) = 440.50 cm(-1); for CHD(2)SH, V(1) = -4.12 cm(-1), V(2) = 8.23 cm(-1), V(3) = 439.65 cm(-1). Nonrigidity coefficients have also been determined for both the trans and gauche conformations of the ground state. Copyright 2001 Academic Press.
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