Computational Study of the Rovibrational Spectra of CH2D+ and CHD2+ | Zendy

Jesse Simmons | Zendy; Xiaogang Wang | Zendy; Tucker Carrington | Zendy

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Computational Study of the Rovibrational Spectra of CH₂D⁺ and CHD₂⁺

Author(s) -

Jesse Simmons,

Xiaogang Wang,

Tucker Carrington

Publication year - 2019

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/acs.jpca.9b09045

Subject(s) - rotational–vibrational spectroscopy , isotopologue , physics , atomic physics , root mean square , spectral line , resolution (logic) , lanczos resampling , wave function , excited state , eigenvalues and eigenvectors , quantum mechanics , computer science , artificial intelligence

In this paper, we present rovibrational energy levels of CH 2 D + and CHD 2 + . They are computed with a large basis and the Lanczos algorithm. CH 2 D + and CHD 2 + are believed to play an important role in interstellar space, but so far, there are no definitive observations. The predictions of this paper should facilitate detection. For CH 2 D + , two CH stretch bands have been studied at high resolution. Compared to our calculated energies, the root-mean-square error is 0.08 cm -1 . For CHD 2 + , one CH stretch band has been studied at high resolution. Compared to our calculated energies, the root-mean-square error is 0.5 cm -1 . Errors are larger, for both isotopologues, for bend states. We attribute these errors to the potential energy surface. Wave function and probability distribution plots are used to make assignments. The ν 1 band of CHD 2 + is significantly perturbed, and according to our calculations, the 3ν 3 state is closest and might be the most important perturber.

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