Perspective

Accurate treatment of the quantum dynamics of light molecules inside fullerene cages: Translation-rotation states, spectroscopy, and symmetry breaking

Research output: Contribution to journalArticle

Abstract

In this perspective, I review the current status of the theoretical investigations of the quantum translation-rotation (TR) dynamics and spectroscopy of light molecules encapsulated inside fullerenes, mostly C60 and C70. The methodologies developed in the past decade allow accurate quantum calculations of the TR eigenstates of one and two nanoconfined molecules and have led to deep insights into the nature of the underlying dynamics. Combining these bound-state methodologies with the formalism of inelastic neutron scattering (INS) has resulted in the novel and powerful approach for the quantum calculation of the INS spectra of a diatomic molecule in a nanocavity with an arbitrary geometry. These simulations have not only become indispensable for the interpretation and assignment of the experimental spectra but are also behind the surprising discovery of the INS selection rule for diatomics in near-spherical nanocavities. Promising directions for future research are discussed.

Original languageEnglish (US)
Article number100901
JournalJournal of Chemical Physics
Volume149
Issue number10
DOIs
StatePublished - Sep 14 2018

Fingerprint

Fullerenes
Inelastic neutron scattering
fullerenes
broken symmetry
inelastic scattering
neutron scattering
Spectroscopy
Molecules
methodology
spectroscopy
molecules
diatomic molecules
eigenvectors
formalism
Geometry
geometry
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

@article{43ce5ea3328b43c1b88a362d75d13e7c,
title = "Perspective: Accurate treatment of the quantum dynamics of light molecules inside fullerene cages: Translation-rotation states, spectroscopy, and symmetry breaking",
abstract = "In this perspective, I review the current status of the theoretical investigations of the quantum translation-rotation (TR) dynamics and spectroscopy of light molecules encapsulated inside fullerenes, mostly C60 and C70. The methodologies developed in the past decade allow accurate quantum calculations of the TR eigenstates of one and two nanoconfined molecules and have led to deep insights into the nature of the underlying dynamics. Combining these bound-state methodologies with the formalism of inelastic neutron scattering (INS) has resulted in the novel and powerful approach for the quantum calculation of the INS spectra of a diatomic molecule in a nanocavity with an arbitrary geometry. These simulations have not only become indispensable for the interpretation and assignment of the experimental spectra but are also behind the surprising discovery of the INS selection rule for diatomics in near-spherical nanocavities. Promising directions for future research are discussed.",
author = "Zlatko Bacic",
year = "2018",
month = "9",
day = "14",
doi = "10.1063/1.5049358",
language = "English (US)",
volume = "149",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "10",

}

TY - JOUR

T1 - Perspective

T2 - Accurate treatment of the quantum dynamics of light molecules inside fullerene cages: Translation-rotation states, spectroscopy, and symmetry breaking

AU - Bacic, Zlatko

PY - 2018/9/14

Y1 - 2018/9/14

N2 - In this perspective, I review the current status of the theoretical investigations of the quantum translation-rotation (TR) dynamics and spectroscopy of light molecules encapsulated inside fullerenes, mostly C60 and C70. The methodologies developed in the past decade allow accurate quantum calculations of the TR eigenstates of one and two nanoconfined molecules and have led to deep insights into the nature of the underlying dynamics. Combining these bound-state methodologies with the formalism of inelastic neutron scattering (INS) has resulted in the novel and powerful approach for the quantum calculation of the INS spectra of a diatomic molecule in a nanocavity with an arbitrary geometry. These simulations have not only become indispensable for the interpretation and assignment of the experimental spectra but are also behind the surprising discovery of the INS selection rule for diatomics in near-spherical nanocavities. Promising directions for future research are discussed.

AB - In this perspective, I review the current status of the theoretical investigations of the quantum translation-rotation (TR) dynamics and spectroscopy of light molecules encapsulated inside fullerenes, mostly C60 and C70. The methodologies developed in the past decade allow accurate quantum calculations of the TR eigenstates of one and two nanoconfined molecules and have led to deep insights into the nature of the underlying dynamics. Combining these bound-state methodologies with the formalism of inelastic neutron scattering (INS) has resulted in the novel and powerful approach for the quantum calculation of the INS spectra of a diatomic molecule in a nanocavity with an arbitrary geometry. These simulations have not only become indispensable for the interpretation and assignment of the experimental spectra but are also behind the surprising discovery of the INS selection rule for diatomics in near-spherical nanocavities. Promising directions for future research are discussed.

UR - http://www.scopus.com/inward/record.url?scp=85053184872&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85053184872&partnerID=8YFLogxK

U2 - 10.1063/1.5049358

DO - 10.1063/1.5049358

M3 - Article

VL - 149

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 10

M1 - 100901

ER -