Incorporating reduced axis system embedding into ab initio tunnelling-rotation Hamiltonians with curvilinear vibrational Møller–Plesset perturbation theory
Author:
Affiliation:
1. Center for Astrophysics | Harvard & Smithsonian, Cambridge, MA, USA
Funder
National Science Foundation
Publisher
Informa UK Limited
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2024.2304098
Reference74 articles.
1. Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory
2. Reaction path Hamiltonian for polyatomic molecules
3. The vibrations of H2O2, studied by “multimode,” with a large amplitude motion
4. Vibrational Levels of Methanol Calculated by the Reaction Path Version of MULTIMODE, Using an ab initio, Full-Dimensional Potential
5. Multimode calculations of rovibrational energies and dipole transition intensities for polyatomic molecules with torsional motion: Application to H2O2
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