TY - JOUR
T1 - The vibrationally adiabatic torsional potential energy surface of trans-stilbene
AU - Chowdary, Praveen D.
AU - Martinez, Todd J.
AU - Gruebele, Martin
N1 - Funding Information:
This research was supported by the National Science Foundation Chemistry Division (M.G.), and by an NSF CRIF grant (NSF CHE-0541659) for a theory computer cluster at UIUC.
PY - 2007/5/25
Y1 - 2007/5/25
N2 - The effect of vibrational Zero Point Energy (ZPE) on the torsional barriers of trans-stilbene is studied in the adiabatic approximation. The two torsional modes corresponding to phenyl rotation are explicitly separated, and the remaining modes are treated as normal coordinates. ZPE reduces the adiabatic barrier along the in-phase torsion from 198 to 13 cm-1. A one-dimensional adiabatic potential for the anti-phase torsion, including the ZPE of the in-phase torsion, reduces the adiabatic barrier from 260 to 58 cm-1. Comparison with recent electronic structure benchmark calculations suggests that vibrational corrections play a significant role in trans-stilbene's experimentally observed planar structure.
AB - The effect of vibrational Zero Point Energy (ZPE) on the torsional barriers of trans-stilbene is studied in the adiabatic approximation. The two torsional modes corresponding to phenyl rotation are explicitly separated, and the remaining modes are treated as normal coordinates. ZPE reduces the adiabatic barrier along the in-phase torsion from 198 to 13 cm-1. A one-dimensional adiabatic potential for the anti-phase torsion, including the ZPE of the in-phase torsion, reduces the adiabatic barrier from 260 to 58 cm-1. Comparison with recent electronic structure benchmark calculations suggests that vibrational corrections play a significant role in trans-stilbene's experimentally observed planar structure.
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U2 - 10.1016/j.cplett.2007.03.109
DO - 10.1016/j.cplett.2007.03.109
M3 - Article
AN - SCOPUS:34247873125
SN - 0009-2614
VL - 440
SP - 7
EP - 11
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -