Calculation of Molecular Configuration Integrals - ACS Publications

Additions and Corrections

J. Phys. Chem. B, Vol. 110, No. 13, 2006 7083

ADDITIONS AND CORRECTIONS

2003, Volume 107B Chia-En Chang, Michael J. Potter, and Michael K. Gilson*: Calculation of Molecular Configuration Integrals Equation 6 should be corrected to read as follows: Nscan

Zanc X

≈ b2 b3 sin θ3 2

Nharm

∏j Sj ∏i

[ (x )] x

2πkT Ki

wi

erf

2kT Ki

Note, too, that the Jacobian determinant in this version of the equation, b22b3 sin θ3, applies only to the case of anchored Cartesian coordinates (see section 2.1.2). For bond-angle-torsion coordinates (section 2.1.3), the Jacobian determinant is b22 nx ∏k)3 bk2 sin θk, where k indexes the molecule’s nx atoms. 10.1021/jp061244u Published on Web 03/09/2006