Rotational spectra for off-center endohedral atoms at C-60 fullerene

被引：30

作者：

HernandezRojas, J

Breton, J

Llorente, JMG

机构：

[1] Departamento de Física Fundamental y Experimental, Universidad de la Laguna

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 104卷 / 04期

关键词：

D O I：

10.1063/1.470778

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Rotational spectra for endohedral Li+@(60) and Na+C60 are calculated at different temperatures. Most of the features in these spectra are related with the degree of anisotropy in the atom-cage interaction. While the low anisotropy for Na+@C-60 results in rather simple spectra with the 2B oscillation typical of a diatomic molecule, the more eccentric and anisotropic Li+@C-60 produces complex spectra with rotational and librational bands. Some interesting effects are induced by the cage rotation, which has been incorporated through a semiclassical formalism. (C) 1996 American Institute of Physics.

引用

收藏

页码：1179 / 1186

页数：8

相关论文

共 30 条

[11] INTRAMOLECULAR-FORCE-CONSTANT MODEL FOR C-60 [J].

FELDMAN, JL ;

BROUGHTON, JQ ;

BOYER, LL ;

REICH, DE ;

KLUGE, MD .

PHYSICAL REVIEW B, 1992, 46 (19) :12731-12736

[12] ABINITIO THEORETICAL PREDICTIONS OF C28, C28H4, C28F4, (TI AT C28)H4, AND M AT C28 (M=MG, AL, SI, S, CA, SC, TI, GE, ZR, AND SN) [J].

GUO, T ;

SMALLEY, RE ;

SCUSERIA, GE .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (01) :352-359

[13]

Heiney P. A., 1993, FULLERENES, P163

[14] ON THE ROTATIONAL SPECTRA OF ENDOHEDRAL ATOMS AT FULLERENES - THE OFF-CENTER CASE [J].

HERNANDEZROJAS, J ;

BRETON, J ;

LLORENTE, JMG .

CHEMICAL PHYSICS LETTERS, 1995, 237 (1-2) :115-122

[15] A SEMIEMPIRICAL ANALYTICAL POTENTIAL FOR DIATOMIC-MOLECULES AT SPHERICAL FULLERENES [J].

HERNANDEZROJAS, J ;

BRETON, J ;

LLORENTE, JMG .

CHEMICAL PHYSICS LETTERS, 1994, 222 (1-2) :88-94

[16] INFRARED ROTATION AND VIBRATION-ROTATION BANDS OF ENDOHEDRAL FULLERENE COMPLEXES - K+AT-C60 [J].

JOSLIN, CG ;

YANG, J ;

GRAY, CG ;

GOLDMAN, S ;

POLL, JD .

CHEMICAL PHYSICS LETTERS, 1993, 211 (06) :587-594

[17] INFRARED ROTATION AND VIBRATION-ROTATION BANDS OF ENDOHEDRAL FULLERENE COMPLEXES - ABSORPTION-SPECTRUM OF LI+AT-C-60 IN THE RANGE 1-1000 CM-1 [J].

JOSLIN, CG ;

YANG, J ;

GRAY, CG ;

GOLDMAN, S ;

POLL, JD .

CHEMICAL PHYSICS LETTERS, 1993, 208 (1-2) :86-92

[18] INFRARED ROTATION AND VIBRATION-ROTATION BANDS OF ENDOHEDRAL FULLERENE COMPLEXES - HE-AT-C60 [J].

JOSLIN, CG ;

GRAY, CG ;

GODDARD, JD ;

GOLDMAN, S ;

YANG, J ;

POLL, JD .

CHEMICAL PHYSICS LETTERS, 1993, 213 (3-4) :377-382

[19] HOW FREE ARE ENCAPSULATED ATOMS IN C60 [J].

LI, YS ;

TOMANEK, D .

CHEMICAL PHYSICS LETTERS, 1994, 221 (5-6) :453-458

[20] ENDOHEDRAL ENERGIES AND TRANSLATION OF FULLERENE-NOBLE GAS CLUSTERS G AT CN (G = HE, NE, AR, KR, AND XE - N = 60 AND 70) [J].

PANG, L ;

BRISSE, F .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (33) :8562-8563