Related papers: 2500 vibronic eigenstates of the NO$

2500 vibronic eigenstates of the NO$_3$ radical

URL: http://arxiv.org/abs/2407.03398v2
Date: Mon, 16 Sep 2024 18:00:15 GMT
Title: 2500 vibronic eigenstates of the NO$_3$ radical
Authors: Henrik R. Larsson, Alexandra Viel,
Abstract summary: We revisit the vibronic spectrum associated with the electronic $tilde X 2A'$ state. For the antisymmetric bending motion we find remarkably large symmetry-induced level splittings. We discuss non-negligible nonadiabatic effects and show that the Born-Oppenheimer approximation leads to significant errors in the spectrum.
Score: 49.1574468325115
License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Abstract: The nitrate radical NO$_3$ plays an important role in atmospheric chemistry, yet many aspects of its coupled and anharmonic vibronic structure remain elusive. Here, using an accurate, coupled full-dimensional diabatic potential that includes five electronic states, we revisit the vibronic spectrum associated with the electronic $\tilde X ^2A_2'$ state. Using recently developed tensor network state methods, we are able to compute more than 2500 vibronic states, thereby increasing the number of computed full-dimensional states by a factor of 50, compared to previous work. While we obtain good agreement with experiment for most of the assigned vibronic levels, for several others, we observe striking disagreement. Further, for the antisymmetric bending motion we find remarkably large symmetry-induced level splittings that are larger than the zero-order reference. We discuss non-negligible nonadiabatic effects and show that the Born-Oppenheimer approximation leads to significant errors in the spectrum.

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