Torsion-wagging tunneling and vibrational states in hydrazine determined from its ab initio potential energy surface

The Journal of Chemical Physics
Wiesław Łodyga, Jan Makarewicz

Abstract

Geometries, anharmonic vibrations, and torsion-wagging (TW) multiplets of hydrazine and its deuterated species are studied using high-level ab initio methods employing the second-order Mo̸ller-Plesset perturbation theory (MP2) as well as the coupled cluster singles and doubles model including connected triple corrections, CCSD(T), in conjunction with extended basis sets containing diffuse and core functions. To describe the splitting patterns caused by tunneling in TW states, the 3D potential energy surface (PES) for the large-amplitude TW modes is constructed. Stationary points in the 3D PES, including equivalent local minima and saddle points are characterized. Using this 3D PES, a flexible Hamiltonian is built numerically and then employed to solve the vibrational problem for TW coupled motion. The calculated ground state r(av) structure is expected to be more reliable than the experimental one that has been determined using a simplified structural model. The calculated fundamental frequencies allowed resolution of the assignment problems discussed earlier in the literature. The determined energy barriers, including the contributions from the small-amplitude vibrations, to the tunneling of the symmetric and antisymmetric wag...Continue Reading

References

Jun 1, 1966·The Journal of Chemical Physics·J R DurigE E Mercer
Jun 1, 1997·Journal of Molecular Spectroscopy·W LodygaJ Makarewicz
Feb 3, 1998·Journal of Molecular Spectroscopy·I GulaczykA Valentin
May 7, 2002·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Jan Makarewicz, Alexander Skalozub
Jul 20, 2007·The Journal of Physical Chemistry. a·Jan Makarewicz, Alexander Skalozub

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Citations

May 28, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Valerij Kuznetsov
Jul 9, 2021·Journal of Computational Chemistry·Gabriel I PagolaPaolo Lazzeretti

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Methods Mentioned

BETA
electron diffraction

Software Mentioned

GAUSSIAN

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