𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Infrared rotation and vibration—rotation bands of endohedral fullerene complexes. He,C60

✍ Scribed by C.G. Joslin; C.G. Gray; J.D. Goddard; S. Goldman; J. Yang; J.D. Poll

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
439 KB
Volume
213
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The endohedral fullerene He@&, is potentially responsible for unidentified infrared bands in molecular clouds. In this species overlap effects induce a small dipole moment. We have computed the induced dipole and endohedral potential using self-consistent field Hartree-Fock theory. Using these results we have calculated the far-infrared absorption spectrum. This consists of a strong fundamental band at 100-200 cm-', and a weaker third harmonic at 375-600 cm-'.

📜 SIMILAR VOLUMES

Infrared rotation and vibration—rotation
Infrared rotation and vibration—rotation bands of endohedral fullerene complexes. K+ @C60
✍ C.G. Joslin; J. Yang; C.G. Gray; S. Goldman; J.D. Poll 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 602 KB

We compute the far-infrared absorption spectrum ofthe endohedral metallofullerene K+@&. This arises from the vibrational and rotational motion of the potassium ion about its equilibrium position at the center of the buckyball cage. The spectrum is quite unusual. Although the permanent dipole moment

Infrared rotation and vibration—rotation
Infrared rotation and vibration—rotation bands of endohedral fullerene complexes. Helium in C60-derived nanotubes
✍ C.G. Joslin; C.G. Gray; S. Goldman 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 593 KB

We calculate the far-infrared absorption spectrum associated with the vibrational and rotational motion of a He atom enclosed in a nanotube of diameter 0.7 nm, formed by rolling up a single sheet of graphite and capping each end with one half of a CsO molecule. The endohedral potential and dipole mo

Infrared rotation and vibration-rotation
Infrared rotation and vibration-rotation bands of endohedral fullerene complexes. He@C70 (Chem. Phys. Letters 244 (1995) 93)
✍ C.G. Joslin; C.G. Gray; S. Goldman 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 36 KB

We concluded our study of the quantum rovibrational motion of He in C70 with a brief discussion of the classical dynamics. Fig. 4 is incorrect, and should be replaced by the figure reproduced below. The classical motion is seen to be essentially regular. This further supports the conclusions reached

Free and hindered rotations in endohedra
Free and hindered rotations in endohedral C60 fullerene complexes
✍ J. Hernández-Rojas; A. Ruiz; J. Bretón; J. M. Gomez Llorente 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 207 KB

We propose a two-parameter model Hamiltonian to analyze the lowenergy dynamics of endohedral C fullerene complexes such as Li q @C , Na q @C ,