THE EQUILIBRIUM GEOMETRY OF C60 AS PREDICTED BY 2ND-ORDER (MP2) PERTURBATION-THEORY

被引：190
作者：
HASER, M
ALMLOF, J
SCUSERIA, GE
机构：
[1] RICE UNIV,DEPT CHEM,HOUSTON,TX 77251
[2] RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251
来源：
CHEMICAL PHYSICS LETTERS | 1991年 / 181卷 / 06期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/0009-2614(91)80301-D
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：
Large-scale Moller-Plesset (MP2) calculations have been carried out to determine the equilibrium geometry of C60. Electron correlation is shown to have a significant influence on the calculated bond distances ( 1.446 and 1.406 angstrom). The results are compared to other levels of theory and to recent experimental findings.
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页码：497 / 500
页数：4
相关论文
共 35 条
[1]   ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].
AHLRICHS, R ;
BAR, M ;
HASER, M ;
HORN, H ;
KOLMEL, C .
CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169
[2]   THE VIBRATIONAL RAMAN-SPECTRA OF PURIFIED SOLID FILMS OF C-60 AND C-70 [J].
BETHUNE, DS ;
MEIJER, G ;
TANG, WC ;
ROSEN, HJ .
CHEMICAL PHYSICS LETTERS, 1990, 174 (3-4) :219-222
[3]  
CHANG AHH, IN PRESS J CHEM PHYS
[4]   MOLECULAR VIBRATIONS OF FOOTBALLENE [J].
CYVIN, SJ ;
BRENDSDAL, E ;
CYVIN, BN ;
BRUNVOLL, J .
CHEMICAL PHYSICS LETTERS, 1988, 143 (04) :377-380
[5]   ON SYMMETRICAL CLUSTERS OF CARBON-ATOMS - C-60 [J].
DISCH, RL ;
SCHULMAN, JM .
CHEMICAL PHYSICS LETTERS, 1986, 125 (5-6) :465-466
[6]   GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].
DUNNING, TH .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+
[7]   GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].
DUNNING, TH .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+
[8]   MAGNETIC-PROPERTIES OF C60 AND C70 [J].
FOWLER, PW ;
LAZZERETTI, P ;
MALAGOLI, M ;
ZANASI, R .
CHEMICAL PHYSICS LETTERS, 1991, 179 (1-2) :174-180
[9]   EXPERIMENTAL AND THEORETICAL DETERMINATION OF THE MAGNETIC-SUSCEPTIBILITY OF C60 AND C70 [J].
HADDON, RC ;
SCHNEEMEYER, LF ;
WASZCZAK, JV ;
GLARUM, SH ;
TYCKO, R ;
DABBAGH, G ;
KORTAN, AR ;
MULLER, AJ ;
MUJSCE, AM ;
ROSSEINSKY, MJ ;
ZAHURAK, SM ;
MAKHIJA, AV ;
THIEL, FA ;
RAGHAVACHARI, K ;
COCKAYNE, E ;
ELSER, V .
NATURE, 1991, 350 (6313) :46-47
[10]   ELECTRONIC-STRUCTURE AND BONDING IN ICOSAHEDRAL C-60 [J].
HADDON, RC ;
BRUS, LE ;
RAGHAVACHARI, K .
CHEMICAL PHYSICS LETTERS, 1986, 125 (5-6) :459-464
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