THE EQUILIBRIUM STRUCTURE OF C70 - AN ABINITIO HARTREE-FOCK STUDY

被引：181

作者：

SCUSERIA, GE ^{[1
]}

机构：

[1] RICE UNIV, RICE QUANTUM INST, HOUSTON, TX 77251 USA

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 180卷 / 05期

关键词：

D O I：

10.1016/0009-2614(91)85148-P

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：

Ab initio self-consistent field (SCF) Hartree-Fock (HF) calculations employing basis sets of double-zeta plus polarization (dzP) quality are reported for C70. The D5h rugby-ball shaped equilibrium geometry, obtained via analytic energy derivatives, is reminiscent Of C60 except for a ring of ten carbon atoms that give rise to a central band of five hexagons composed of aromatic C-C bonds. The calculated ionization potential of C70 (7.6 eV) is in excellent agreement with recent experimental measurements.

引用

页码：451 / 456

页数：6

共 42 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].