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Abstract In this paper, we are interested in the following question: given an arbitrary Steiner triple systemonvertices and any 3‐uniform hypertreeonvertices, is it necessary thatcontainsas a subgraph provided? We show the answer is positive for a class of hypertrees and conjecture that the answer is always positive.
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Theoretical study of the Raman optical activity spectra of with M = Co, Rh
Abstract Vibrational Raman optical activity (ROA) spectra were calculated under off‐resonance, near‐resonance, and at‐resonance conditions for(A) and under off‐resonance conditions for(B) using a new driver software for calculating the ROA intensities from complex (damped) time‐dependent linear response Kohn‐Sham theory. The off‐resonance spectra ofAandBshow many similarities. At an incident laser wavelength of 532 nm, used in commercial ROA spectrometers, the spectrum ofAis enhanced by near‐resonance with the ligand‐field transitions of the complex. The near‐resonance spectrum exhibits many qualitative differences compared with the off‐resonance case, but it remains bi‐signate. Even under full resonance with the ligand‐field electronic transitions, the ROA spectrum ofAremains bi‐signate when the electronic transitions are broadened such as to yield absorption line widths that are comparable with those in the experimental UV‐vis absorption and electronic circular dichroism spectra.
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- Award ID(s):
- 1855470
- PAR ID:
- 10457639
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Chirality
- Volume:
- 32
- Issue:
- 6
- ISSN:
- 0899-0042
- Page Range / eLocation ID:
- p. 741-752
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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