MOLECULAR-ORBITAL INVESTIGATION OF COAL FRAGMENTS AND MODEL COMPOUNDS

被引：7

作者：

ADES, HF

COMPANION, AL

SUBBASWAMY, KR

机构：

[1] UNIV KENTUCKY,DEPT PHYS & ASTRON,LEXINGTON,KY 40506

[2] UNIV KENTUCKY,CTR COMPUTAT SCI,LEXINGTON,KY 40506

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1991年 / 95卷 / 06期

关键词：

D O I：

10.1021/j100159a025

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：

Anderson's modified version of the extended Huckel molecular orbital method [Anderson, A. B. J. Chem. Phys. 1974, 60, 2477] has been used to study the bond cleavage in molecular fragments of interest in coal liquefaction. Results obtained are in qualitative agreement with experiments. The calculations are used to elucidate the action of a novel catalyst in the thermolysis of a model compound of recent interest.

引用

页码：2226 / 2231

页数：6

共 26 条

[1] THE INTERACTION OF HYDROGEN WITH POINT-DEFECTS IN ALUMINUM METAL
ADES, HF
COMPANION, AL
[J]. SURFACE SCIENCE, 1986, 177 (03) : 553 - 564
[2] ON THE LOCATION OF AN ABSORBED HYDROGEN-ATOM IN ALUMINUM METAL
ADES, HF
COMPANION, AL
[J]. SOLID STATE COMMUNICATIONS, 1983, 48 (04) : 337 - 340
[3] Allinger N. L., 395 IND U QUANT CHEM
[4] STRUCTURAL AND ORBITAL ANALYSIS OF ETHYLENE AND ACETYLENE ON NI(111) SURFACES
ANDERSON, AB
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (05) : 1729 - 1734
[5] VIBRATIONAL POTENTIALS AND STRUCTURES IN MOLECULAR AND SOLID CARBON, SILICON, GERMANIUM, AND TIN
ANDERSON, AB
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (10) : 4430 - 4436
[6] DERIVATION OF EXTENDED HUCKEL METHOD WITH CORRECTIONS - ONE ELECTRON MOLECULAR-ORBITAL THEORY FOR ENERGY-LEVEL AND STRUCTURE DETERMINATIONS
ANDERSON, AB
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (03) : 1187 - 1188
[7] ACTIVATION OF METHANE ON IRON, NICKEL, AND PLATINUM SURFACES - A MOLECULAR-ORBITAL STUDY
ANDERSON, AB
MALONEY, JJ
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (03) : 809 - 812
[8] DERIVATION OF AND COMMENTS ON BONACCORSI-SCROCCO-TOMASI POTENTIALS FOR ELECTROPHILIC ADDITIONS
ANDERSON, AB
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (06) : 2477 - 2479
[9] THERMOLYSIS OF MODEL COMPOUNDS FOR COAL .5. ENHANCEMENT OF FREE-RADICAL CHAIN REARRANGEMENT, CYCLIZATION, AND HYDROGENOLYSIS DURING THERMOLYSIS OF SURFACE-IMMOBILIZED BIBENZYL - IMPLICATIONS FOR COAL CHEMISTRY
BUCHANAN, AC
DUNSTAN, TDJ
DOUGLAS, EC
POUTSMA, ML
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (24) : 7703 - 7715
[10] MOLECULAR GEOMETRIES BY THE EXTENDED HUCKEL MOLECULAR-ORBITAL METHOD
CALZAFERRI, G
FORSS, L
KAMBER, I
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (14) : 5366 - 5371

← 1 2 3 →