How to cite TROVE ***************** The main reference is [TROVE]_. For general usage of symmetries cite [17YuYaOv]_ and [21MeYuJe]_ for the artificial extended molecular symmetries (AEM). When using exact KEOs of (quasi-) linear triatomic molecules, cite [20YuMe]_. If an application is based on a specific TROVE system, please cite the relevant publication (if applicable). For example, for a (quisi-) linear triatomic molecules, one use (and cite) [20YuMeFr]_ as a guide. References ********** - .. [Sorensen] G.O. Sorensen, Large Amplitude Motion in Molecules II , M.J.S.D. et al., ed. (Springer Berlin Heidelberg, Heidelberg, 1979), vol. 82 of Topics in Current Chemistry, pp. 97-175. - .. [TROVE] S.N. Yurchenko, W. Thiel, P. Jensen, *J. Mol. Spectrosc.* 245, 126 (2007), Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules. `doi:10.1016/j.jms.2007.07.009 `__ - .. [98BuJe] P.R. Bunker, P. Jensen, Molecular Symmetry and Spectroscopy (NRC Research Press, Ottawa, 1998), second edition. - .. [88Zare] R.N. Zare, Angular Momentum: Understanding Spatial Aspects in Chemistry and Physics (Wiley, 1988), first edition. - .. [15YaYu] A. Yachmenev, S.N. Yurchenko, *J. Chem. Phys.* 143, 014105 (2015), Automatic differentiation method for numerical construction of the rotational-vibrational Hamiltonian as a power series in the curvilinear internal coordinates using the Eckart frame. - .. [17YuYaOv] S.N. Yurchenko, A. Yachmenev, R.I. Ovsyannikov, *J. Chem. Theory Comput.* 13, 4368 (2017), Symmetry adapted ro-vibrational basis functions for variational nuclear motion: TROVE approach. - .. [GAIN] A.F. Al-Refaie, J. Tennyson, S.N. Yurchenko, *Comput. Phys. Commun.* 214, 216 (2017), GPU Accelerated INtensities MPI (GAIN-MPI): A new method of computing Einstein-A coefficients. - .. [ExoCross] S.N. Yurchenko, A. F. Al-Refaie, J. Tennyson, Astron. Astrophys. 614, A131 (2018), ExoCross: A general program for generating spectra from molecular line lists - .. [DVR3D] J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov, *Comput. Phys. Commun.* 163, 85 (2004), DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules. - .. [Duo] S.N. Yurchenko, L. Lodi, J. Tennyson, A.V. Stolyarov, *Comput. Phys. Commun.* 202, 262 (2016), Duo: A general program for calculating spectra of diatomic molecules. - .. [09YuBaYa] S.N. Yurchenko, R.J. Barber, A. Yachmenev, W. Thiel, P. Jensen, J. Tennyson, *J. Phys. Chem.* A 113, 11845 (2009), A variationally computed T=300 K line list for NH\ :sub:`3`. - .. [10CoYuTe] P.A. Coles, S.N. Yurchenko, and J. Tennyson. *Mon. Not. R. Astron. Soc.*, 490, 4638 - 4647 (2019), ExoMol molecular line lists XXXV: a rotation-vibration line list for hot ammonia. - .. [11YuBaTe] S.N. Yurchenko, R.J. Barber, J. Tennyson, *Mon. Not. R. Astron. Soc.* 413, 1828 (2011), A variationally computed hot line list for NH\ :sub:`3`. - .. [13YuTeBa] S.N. Yurchenko, J. Tennyson, R.J. Barber, W. Thiel, *J. Mol. Spectrosc.* 291, 69 (2013), Vibrational transition moments of CH\ :sub:`4` from the first principles. - .. [14YuJe] S.N. Yurchenko and J. Tennyson. *Mon. Not. R. Astron. Soc.*, 440, 1649-1661 (2014), ExoMol line lists - IV. The rotation-vibration spectrum of methane up to 1500 K. - .. [13UnTeYu] D.S. Underwood, J. Tennyson, S. N. Yurchenko, Phys. Chem. Chem. Phys. 15, 10118 (2013), An ab initio variationally computed room-temperature line list for SO\ :sub:`3`. - .. [16UnTeYu] D.S. Underwood, J. Tennyson, S.N. Yurchenko, S. Clausen, A. Fateev, *Mon. Not. R. Astron. Soc.* 462, 4300 (2016), ExoMol line lists XVII: A line list for hot SO\ :sub:`3`. - .. [15AlOvYu] A.F. Al-Refaie, R.I. Ovsyannikov, O.L. Polyansky, S.N. Yurchenko, J. Tennyson, *J. Mol. Spectrosc.* 318, 84 (2015), A variationally calculated room temperature line-list for H\ :sub:`2`O\ :sub:`2`. - .. [16AlPoOv] A.F. Al-Refaie, O.L. Polyansky, R.I. Ovsyannikov, J. Tennyson, S.N. Yurchenko, *Mon. Not. R. Astron. Soc.* 461, 1012 (2016), ExoMol line lists XV: A hot line-list for hydrogen peroxide. - .. [13SoYuTe] C. Sousa-Silva, S.N. Yurchenko, J. Tennyson, *J. Mol. Spectrosc.* 288, 28 (2013), A computed room temperature line list for phosphine. - .. [15SoAlTe] C. Sousa-Silva, A.F. Al-Refaie, J. Tennyson, S.N. Yurchenko, *Mon. Not. R. Astron. Soc.* 446, 2337 (2015), ExoMol line lists - VII. the rotation-vibration spectrum of phosphine up to 1500 K. - .. [16SoYuTe] C. Sousa-Silva, S.N. Yurchenko, J. Tennyson, *J. Chem. Phys.* 145, 091102 (2016), Tunelling splitting in the phosphine molecule. - .. [15AlOvPo] A.F. Al-Refaie, R.I. Ovsyannikov, O.L. Polyansky, S.N. Yurchenko, J. Tennyson, *J. Mol. Spectrosc.* 318, 84 (2015), A variationally calculated room temperature line-list for H\ :sub:`2`\ CO. - .. [17OwYuYa] A. Owens, S.N. Yurchenko, A. Yachmenev, W. Thiel, J. Tennyson, *Mon. Not. R. Astron. Soc.* 471, 5025 (2017), ExoMol molecular line lists XXII. The rotation-vibration spectrum of silane up to 1200K. - .. [18OwYaTe] A. Owens, A. Yachmenev, J. Tennyson, W. Thiel, S.N. Yurchenko, *Mon. Not. R. Astron. Soc.* 479, 3002 (2018), ExoMol Molecular line lists XXIX: The rotation-vibration spectrum of methyl chloride up to 1200 K. - .. [15OwYuTa] A. Owens, S.N. Yurchenko, A. Yachmenev, J. Tennyson, W. Thiel, *J. Chem. Phys.* 142, 244306 (2015), Accurate ab initio vibrational energies of methyl chloride. - .. [18MaYaTe] B.P. Mant, A. Yachmenev, J. Tennyson, S. N. Yurchenko, *Mon. Not. R. Astron. Soc.* 478, 3220 (2018), ExoMol molecular line lists - XXVII: spectra of C\ :sub:`2`\ H\ :sub:`4`. - .. [19MaChYa] B.P. Mant, K.L. Chubb, A. Yachmenev, A. Tennyson, and S.N. Yurchenko, Mol. Phys., 118, e1581951 (2019), The infrared spectrum of PF\ :sub:`3` and analysis of rotational energy clustering effect. - .. [21MeYuJe] T. M. Mellor, S.N. Yurchenko, P. Jensen P., Symmetry, 13, 548 2021, Artificial Symmetries for Calculating Vibrational Energies of Linear Molecules. `doi:10.3390/sym13040548 `__ - .. [19CoYuKo] P.A. Coles, S.N. Yurchenko, R.P. Kovacich, J. Hobby, and J. Tennyson, Phys. Chem. Chem. Phys. 21, 3264 (2019), A variationally computed room temperature line list for AsH\ :sub:`3` - .. [10YuCaYa] S.N. Yurchenko, M. Carvajal, A. Yachmenev, W. Thiel, and Per Jensen. *J. Quant. Spectrosc. Radiat. Transf.*, 111, 2279, (2010), A theoretical-spectroscopy, ab initio-based study of the electronic ground state of :sup:`121`\ SbH\ :sub:`3` - .. [19AdJeYa] A.Y. Adam, Per Jensen, A. Yachmenev, and S. N. Yurchenko. *J. Mol. Spectrosc.*, 362, 77, (2019), Nonresonant Raman spectra of the methyl radical :sup:`12`\ CH\ :sub:`3` simulated in variational calculations. - .. [22OwMiYu] A. Owens, A. Mitrushchenkov, S.N. Yurchenko, and J. Tennyson. *MON. NOT. R. ASTRON. SOC.*, 516, 3995 (2022), ExoMol line lists - XLVII. Rovibronic molecular line list of the calcium monohydroxide radical (CaOH). - .. [17HuScFr] X. Huang, D.W. Schwenke, R.S. Freedman, Т.J. Lee, *J. Quant. Spectrosc. Radiat. Transf.*, 203, 224 (2017), Ames-2016 line lists for 13 isotopologues of CO\ :sub:`2`\ : Updates, consistency, and remaining issues. - .. [21ClYu] V.H. J. Clark and S.N. Yurchenko. *Phys. Chem. Chem. Phys.*, 23, 11990 (2021), Modelling the non-local thermodynamic equilibrium spectra of silylene (SiH\ :sub:`2`\ ). - .. [23MeOwTe] T. Mellor, A. Owens, J. Tennyson, and S.N. Yurchenko. *Mon. Not. R. Astron. Soc.*, 520, 1997 (2023), ExoMol line lists - XLVIII. High-temperature line list of thioformaldehyde (H\ :sub:`2`\ CS). - .. [20YuTeMi] S.N. Yurchenko, J. Tennyson, S. Miller, V.V. Melnikov, J. O'Donoghue, and L. Moore, *Mon. Not. R. Astron. Soc.*, 497, 2340 (2020), ExoMol line lists - XL. Ro-vibrational molecular line list for Hydronium ion (H\ :sub:`3`\ O\ :sup:`+`\ ). `doi:10.1093/mnras/staa2034 `__ - .. [23Yurchenko] S.N. Yurchenko, Computational Spectroscopy of Polyatomic Molecules (CRC Press, Boca Raton, 2023). - .. [24YuMeTe] S. N. Yurchenko, T. Mellor and J. Tennyson, *Mon. Not. R. Astron. Soc.*, in press (2024), ExoMol line lists - LIX. High-temperature line list for N\ :sub:`2`\ O. - .. [20YuMe] S. N. Yurchenko and T.M. Mellor. *J. of Chem. Phys.*, **153**, 154106 (2020). `doi:10.1063/5.001954 `__ - .. [20YuMeFr] S. N. Yurchenko, Thomas M. Mellor, Richard S. Freedman, and J. Tennyson. *Mon. Not. R. Astron. Soc.*, **496**, 5282 (2020), ExoMol line lists -- XXXIX. Ro-vibrational molecular line list for CO\ :sub:`2`. `doi:10.1063/5.0019546 `__ - .. [24YuOwTe] S. N. Yurchenko, A. Owens, K. Kefala, and J. Tennyson, *Mon. Not. R. Astron. Soc.*, 528, 3719 (2024), ExoMol line lists - LVII: High accuracy ro-vibrational line list for methane. `doi:10.1093/mnras/stae148 `__ - .. [97PaSc] H. Partridge and D. W. Schwenke, *J. Chem. Phys.* 106, 4618 (1997). - .. [16MaKyPo] V. Y. Makhnev, A. A. Kyuberis, O. L. Polyansky, I. I. Mizus, J. Tennyson, and N. F. Zobov, J.Mol. Spectrosc. 353, 40 (2018). - .. [21SaYaZa] C. Saribal, G. Yang, E. Zak, Y. Saleh, J. Eggers, V. Sanjay, A. Yachmenev, and J. Küpper, *Comput. Phys. Commun.*, in preparation (2021), Richmol: Python package for variational simulations of molecular nuclear motion dynamics in fields". - .. [18OwYa] RichMol: A. Owens and A. Yachmenev, *J. Chem. Phys*, **148**, 124102 (2018), A general variational approach for rovibrational molecular dynamics in external electric fields. `doi:10.1063/1.5023874 `__ - .. [19MeYuMa] T. M. Mellor, S. N. Yurchenko, B. P. Mant, and Per Jensen. *Symmetry*, **11**, 862 (2019), Transformation Properties under the Operations of the Molecular Symmetry Groups G36 and G36(EM) of Ethane H\ :sub:`3`\ CCH` :sub:`3`\. `doi:10.3390/sym1107086 `__ - .. [21OwTeYu] A. Owens, J. Tennyson, and S. N. Yurchenko. *Mon. Not. R. Astron. Soc.*, **502**, 1128 (2021), ExoMol line lists - XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH. `doi:10.1093/mnras/staa4041 `__ - .. [14HuScLe] X. Huang X., D.W. Schwenke, T.J. Lee, *J. Chem. Phys.*, **140**, 114311 (2014) - .. [24OwYuTe] A. Owens, S.N. Yurchenko and J. Tennyson, *Mon. Not. R. Astron. Soc.*, **530**, 4004 (2024), ExoMol line lists - LVIII. High-temperature molecular line list of carbonyl sulphide (OCS). `doi:10.1093/mnras/stae1110 `__ - .. [16ScSe] B. Schröder, P. Sebald, *J. Chem. Phys.*, **144**, 044307 (2016). - .. [06YuCaTh] S.N. Yurchenko, M. Carvajal, W. Thiel, and Per Jensen. *J. Mol. Spectrosc.*, **239**, 71 (2006), Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH\ :sub:`3`. `doi:10.1016/j.jms.2006.06.001 `__. - .. [11LoTePo] L. Lodi, J. Tennyson and O.L Polyansky, *J. Chem. Phys*, **135**, 034113 (2011), A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule