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Using Monomer Vibrational Wavefunctions to Compute Numerically Exact (12D) Rovibrational Levels of Water Dimer
We compute numerically exact rovibrational levels of water dimer, with 12 vibrational coordinates, on the accurate CCpol-8sf ab initio ﬂexible monomer potential energy surface[J. Chem. Phys. 137, 014305 (2012)]. It does ...
Full-Dimensional Calculations of Rovibrational Levels of Five-Atom Molecules Using Two Different Strategies: Applications to CH4, CHD3, CH3D and CH3F
Quantum mechanical calculations of ro-vibrational energies of CH4, CHD3, CH3D, and CH3F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, conﬁrming the ...
Ab Initio Study of the CO–N2 Complex: a New Highly Accurate Intermolecular Potential Energy Surface and Rovibrational Spectrum
A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning’s aug-cc-pVQZ ...
Computing Vibration–Rotation-Tunnelling Levels of HOD Dimer
Using an accurate 6D water dimer potential energy surface, we compute vibration-rotation tunnelling levels of HOD dimer, by assuming that the two monomers are rigid. HOD dimer has two isomers, a D-bonded isomer and an ...