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• W4386531375 abstract "Abstract In this work, we report rovibrational energy levels for four isotopologues of methylene (CH 2 , CHD, CD 2 , and 13 CH 2 ) in their ground triplet electronic state ( 3 B 1 ) from variational calculation up to ~10,000 cm −1 and using a new accurate ab initio potential energy surface (PES). Triplet methylene exhibits a large‐amplitude bending vibration and can reach a quasilinear configuration due to its low barrier (~2000 cm −1 ). To construct the ab initio PES, the Dunning's augmented correlation‐consistent core‐valence orbital basis sets were employed up to the sextuple‐ζ quality [aug‐cc‐pCVXZ, X = T , Q, 5, and 6] combined with the single‐ and double‐excitation unrestricted coupled cluster approach with a perturbative treatment of triple excitations [RHF‐UCCSD(T)]. We have shown that the accuracy of the ab initio energies is further improved by including the corrections due to the scalar relativistic effects, DBOC and high‐order electronic correlations. For the first time, all the available experimental rovibrational transitions were reproduced with errors less than 0.12 cm −1 , without any empirical corrections. Unlike more “traditional” nonlinear triatomic molecules, we have shown that even the energies of the ground vibrational state (000) with rather small rotational quantum numbers are strongly affected by the very pronounced rovibrational resonance interactions. Accordingly, the polyad structure of the vibrational levels of CH 2 and CD 2 was analyzed and discussed. The comparison between the energy levels obtained from the effective Watson A ‐reduced Hamiltonian, from the generating‐function approach and from a variational calculation was given." @default.
• W4386531375 created "2023-09-09" @default.
• W4386531375 creator A5017682197 @default.
• W4386531375 creator A5027668925 @default.
• W4386531375 creator A5035545760 @default.
• W4386531375 creator A5073379838 @default.
• W4386531375 date "2023-09-08" @default.
• W4386531375 modified "2023-09-30" @default.
• W4386531375 title "Accurate ab initio potential energy surface, rovibrational energy levels and resonance interactions of triplet (X~$$ overset{sim }{X} $$³<i>B</i>₁) methylene" @default.
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