Electron structure, geometry and thermochemistry of the cyclic carbon clusters Cn (n=8, 10, 12)

被引：14

作者：

Baranovski, VI ^{[1
]}

机构：

[1] St Petersburg State Univ, Fac Chem, St Petersburg 198504, Russia

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 408卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.04.078

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 [物理化学]; 081704 [应用化学];

摘要：

The results of the quantum chemical study of cyclic C-8, C-10 and C-12 carbon clusters in the B3LYP/aug-cc-pVDZ approximation are presented. For the C8 cluster, two local minima of the D-4d and C-4h symmetry and the crown-like transition state were found. Atomization energies and thermochernical data (T = 100-5000 K) are tabulated for the title compounds. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：429 / 432

页数：4

共 17 条

[1]

Frisch M. J., 2004, GAUSSIAN 03 REVISION

[2]

ENTHALPIES OF FORMATION OF SMALL LINEAR CARBON CLUSTERS [J].

GINGERICH, KA ;

FINKBEINER, HC ;

SCHMUDE, RW .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (09) :3884-3888

[3]

THE ENTHALPY OF FORMATION OF THE C-7 MOLECULE FROM MASS-SPECTROMETRIC EQUILIBRIUM MEASUREMENTS [J].

GINGERICH, KA .

CHEMICAL PHYSICS LETTERS, 1992, 196 (3-4) :245-248

[4]

Glushko V. P., 1979, Thermodynamic Properties of Individual Substances: Handbook

[5]

STRUCTURES AND VIBRATIONAL FREQUENCIES OF THE CARBON MOLECULES C2-C18 CALCULATED BY DENSITY-FUNCTIONAL THEORY [J].

HUTTER, J ;

LUTHI, HP ;

DIEDERICH, F .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (02) :750-756

[6]

Part I.: High level ab initio approximations of the atomization energies of Cn (n=2-6) neutral carbon clusters [J].

Jalbout, AF ;

Fernandez, S ;

Chen, H .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 584 :143-147

[7]

ELECTRON-AFFINITIES OF THE 1ST-ROW ATOMS REVISITED - SYSTEMATIC BASIS-SETS AND WAVE-FUNCTIONS [J].

KENDALL, RA ;

DUNNING, TH ;

HARRISON, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (09) :6796-6806

[8]

CARBON CLUSTERS - THE STRUCTURE OF C-10 STUDIED WITH CONFIGURATION-INTERACTION METHODS [J].

LIANG, CX ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (12) :8844-8849

[9]

MARTIN JML, 1995, CHEM PHYS LETT, V242, P570, DOI 10.1016/0009-2614(95)00801-A

[10]

Structure and vibrations of small carbon clusters from coupled-cluster calculations [J].

Martin, JML ;

Taylor, PR .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (15) :6047-6056

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