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Complete nuclear motion Hamiltonian in the irreducible normal mode tensor operator formalism for the methane molecule.
Rey M, Nikitin AV, Tyuterev VG. Rey M, et al. J Chem Phys. 2012 Jun 28;136(24):244106. doi: 10.1063/1.4730030. J Chem Phys. 2012. PMID: 22755564
A rovibrational model based on the normal-mode complete nuclear Hamiltonian is applied to methane using our recent potential energy surface [A. V. Nikitin, M. Rey, and Vl. G. Tyuterev, Chem. Phys. Lett. 501, 179 (2011)]. ...
A rovibrational model based on the normal-mode complete nuclear Hamiltonian is applied to methane using our recent potential energy s …
First principles intensity calculations of the methane rovibrational spectra in the infrared up to 9300 cm(-1).
Rey M, Nikitin AV, Tyuterev VG. Rey M, et al. Phys Chem Chem Phys. 2013 Jul 7;15(25):10049-61. doi: 10.1039/c3cp50275a. Epub 2013 Apr 30. Phys Chem Chem Phys. 2013. PMID: 23632448
We report global calculations of rovibrational spectra and dipole transition intensities of methane using our recent ab initio dipole moment and potential surfaces [Nikitin et al., Chem. Phys. Lett., 2011, 501, 179; 2013, 565, 5]. For the full symmetry account, a re …
We report global calculations of rovibrational spectra and dipole transition intensities of methane using our recent ab initio dipole moment …
851 results