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Poul Jørgensen

Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane

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A priori theory is derived for anharmonic calculations of vibrational circular dichroism (VCD). The anharmonic VCD expression is gauge origin independent and reduce to the magnetic field perturbation theory expression in the double-harmonic approximation. The theory has been implemented using second-order contact transformations for the vibration problem, Zeroth, first, and diagonal second derivatives of the atomic axial tensor are needed at the molecular equilibrium geometry. Ab initio calculations have been carried out for trans-2,3-dideuteriooxirane using self consistent field theory for the atomic axial tensors and using second-order Moller-Plesset theory for the atomic polar tensors and the force fields, The changes of the vibrational rotatory strengths from anharmonicities are small, and do not explain the previously observed large discrepancies between the double-harmonic results and the experimental values for three out of the 15 vibrational modes. (C) 1995 American Institute of Physics.

TidsskriftJournal of Chemical Physics
Sider (fra-til)10548-10555
Antal sider8
StatusUdgivet - 22 dec. 1995

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