We report spectroscopic observation and theoretical calculations of a new isomer of (CS2)3 as observed in the regions of the v3 fundamental band of CS2 (6.5 mu m) and the v1 + v3 combination band (4.5 mu m), using tunable laser sources and a pulsed supersonic slit -jet. The previously observed CS2 trimer has a barrel -shaped structure with three equivalent monomers and D3 symmetry. The new isomer consists of a staggered parallel "dimer pair" of equivalent CS2 monomers with a third CS2 monomer sitting "on top", similar to the known non -cyclic CO2 trimer. This structure has C2 rotational symmetry corresponding to the b inertial axis of the trimer, as proven by observed nuclear spin statistics. Ab initio calculations correctly give the two observed isomer structures and indicate that they lie very close in binding energy.

Spectroscopic observation and ab initio calculations of a new isomer of the CS2 trimer

A. Pietropolli Charmet;
2024-01-01

Abstract

We report spectroscopic observation and theoretical calculations of a new isomer of (CS2)3 as observed in the regions of the v3 fundamental band of CS2 (6.5 mu m) and the v1 + v3 combination band (4.5 mu m), using tunable laser sources and a pulsed supersonic slit -jet. The previously observed CS2 trimer has a barrel -shaped structure with three equivalent monomers and D3 symmetry. The new isomer consists of a staggered parallel "dimer pair" of equivalent CS2 monomers with a third CS2 monomer sitting "on top", similar to the known non -cyclic CO2 trimer. This structure has C2 rotational symmetry corresponding to the b inertial axis of the trimer, as proven by observed nuclear spin statistics. Ab initio calculations correctly give the two observed isomer structures and indicate that they lie very close in binding energy.
File in questo prodotto:
File Dimensione Formato  
submitted_version.pdf

non disponibili

Tipologia: Documento in Pre-print
Licenza: Accesso chiuso-personale
Dimensione 1.39 MB
Formato Adobe PDF
1.39 MB Adobe PDF   Visualizza/Apri

I documenti in ARCA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10278/5064442
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 1
  • ???jsp.display-item.citation.isi??? 1
social impact