Does H2 rotate freely inside fullerenes?

被引：37

作者：

Cross, RJ ^{[1
]}

机构：

[1] Yale Univ, Dept Chem, New Haven, CT 06520 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 28期

关键词：

D O I：

10.1021/jp011054d

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：

Calculations were done on H-2 inside Of C-60, mostly at the level of Hartree-Fock with a basis set 6-31G(d,p). They show a negligible distortion of the fullerene cage. To a high degree of accuracy, one can treat the cage as being spherically symmetric. There is a small torque on the H-2 when it is off center, because of its anisotropy.

引用

页码：6943 / 6944

页数：2

共 5 条

[1]

Frisch M.J., 1998, GAUSSIAN 98

[2] Equilibrium yield for helium incorporation into buckminsterfullerene: Quantum-chemical evaluation [J].