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Computational Study of the Rovibrational Spectra of CH2D+ and CHD2+
In this paper, we present rovibrational energy levels of CH2D+ and CHD2+. They are computed with a large basis and the Lanczos algorithm. CH2D+ and CHD2+ are believed to play an important role in interstellar space, but ...
Using Quadrature and an Iterative Eigensolver to Compute Fine-Structure Ro-Vibrational Levels of Van der Waals Complexes: NH(Σ−3)–He, O2(Σg−3)–Ar, and O2(Σg−3)–He
We introduce a new method for computing spectra of molecules for which a spin-spin term in the Hamiltonian has an important effect. In previous calculations, matrix elements of the spin-spin term and of the potential were ...
Computational Study of the Ro-Vibrational Spectrum of CO–CO2
An accurate ab initio ground-state intermolecular potential energy surface (PES) was determined for the CO–CO2 van der Waals dimer. The Lanczos algorithm was used to compute rovibrational energies on this PES. For both the ...