645 citations · 10.6k across the 156 of their papers we have counts for
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ExoMol line lists III: An improved hot rotation-vibration line list for HCN and HNC
R. J. Barber, J. K. Strange, C. Hill +4
A revised rotation-vibration line list for the combined hydrogen cyanide (HCN) / hydrogen isocyanide (HNC) system is presented. The line list uses {\it ab initio} transition intens…
ExoMol line lists II: The ro-vibrational spectrum of SiO
Emma J. Barton, Sergei N. Yurchenko, Jonathan Tennyson
Accurate rotation-vibration line lists are calculated for silicon monoxide. Line lists are presented for the main isotopologue, SiO, and for four monosubsituted isoto…
An ab initio variationally computed room-temperature line list for SO3
Daniel S. Underwood, Jonathan Tennyson, Sergei N. Yurchenko
{\it Ab initio} potential energy and dipole moment surfaces are computed for sulfur trioxide (SO) at the CCSD(T)-F12b level of theory and appropriate triple-zeta basis sets. Th…
Vibrational transition moments of CH from first principles
Sergei N. Yurchenko, Jonathan Tennyson, Robert J. Barber +1
A new nine-dimensional (9D), \textit{ab initio} electric dipole moment surface (DMS) of methane in its ground electronic state is presented. The DMS is computed using an explicitly…
Variational calculation of highly excited rovibrational energy levels of H2O2
Oleg L. Polyansky, Igor N. Kozin, Roman I. Ovsyannikov +4
Results are presented for highly accurate ab initio variational calculation of the rotation - vibration energy levels of H2O2 in its electronic ground state. These results use a re…
A Computed Room Temperature Line List for Phosphine
Clara Sousa-Silva, Sergei N. Yurchenko, Jonathan Tennyson
An accurate and comprehensive room temperature rotation-vibration transition line list for phosphine (31PH3) is computed using a newly refined potential energy surface and a previo…