## Abstract DFT calculations were carried out to study heme complexes with diatomic ligand (CO, NO, or O~2~) and __trans__‐imidazole ligand. The optimized electronic ground states of CO, NO, and O~2~ adducts are singlet, doublet, and open‐shell singlet, respectively. For O~2~ adduct, the open‐shell
Difference Frequency Spectroscopy of Methyl Iodide12CHD2I in the Ground and ν1Vibrational States
✍ Scribed by C.J. Hodges; R.J. Butcher
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 212 KB
- Volume
- 178
- Category
- Article
- ISSN
- 0022-2852
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✦ Synopsis
This paper presents a study of the 3-mm spectrum of 12 CHD 2 I which has been obtained using a difference frequency laser spectrometer. This instrument generates a few tens of microwatts of infrared radiation with an estimated linewidth of 5 MHz. In conjunction with a long absorption cell the apparatus allows the acquisition of a Doppler-limited spectrum for this molecule. Analysis of its rotational structure has yielded accurate ground-state constants for the first time. The analysis was based on the S-type asymmetric rotor Hamiltonian derived by Watson and included centrifugal distortion terms up to sextic.
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