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Near-UV Spectrum of the Hexamethylenetetramine Cation

  • Authors: Parker Crandall, Simone Stahl, Alexander A. Breier, Otto Dopfer

Parker Crandall et al 2026 The Astrophysical Journal 1001 .

  • Provider: AAS Journals

Caption: Figure 5.

Scaled harmonic IR spectra of HMT+ calculated at the UCAM-B3LYP/aug-cc-pVTZ level for both predicted optimized ground-state structures (C3v, C2v). The spectra are convoluted using a Lorentzian line profile with an FWHM of 4 cm–1. The employed scaling factors are 0.9450 (2500–3000 cm–1, CH2 stretch), 0.9700 (1300–1600 cm–1, CH2 wag), 0.9664 (900–1300 cm–1, CN stretch), and 0.9618 (50–900 cm–1, cage bending). These are determined by comparing the calculated frequencies of neutral HMT with those determined from the rotationally resolved IR spectrum of HMT measured by O. Pirali et al. (2014).

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