COMPUTATIONAL STUDY OF THE FORMATION OF METAL-OXIDE DIATOMICS AND CLUSTERS

被引:17
作者
GRIMES, RW
ONWOOD, D
机构
[1] UNIV KEELE,DEPT CHEM,KEELE ST5 5BG,STAFFS,ENGLAND
[2] INDIANA UNIV PURDUE UNIV,DEPT CHEM,FT WAYNE,IN
来源
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1990年 / 86卷 / 02期
关键词
D O I
10.1039/ft9908600233
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
引用
收藏
页码:233 / 240
页数:8
相关论文
共 46 条
[1]   DERIVATION OF EXTENDED HUCKEL METHOD WITH CORRECTIONS - ONE ELECTRON MOLECULAR-ORBITAL THEORY FOR ENERGY-LEVEL AND STRUCTURE DETERMINATIONS [J].
ANDERSON, AB .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (03) :1187-1188
[2]   NIO BULK PROPERTIES - INITIAL-STATE MOLECULAR-ORBITAL NI4O4 AND NI13O14 CLUSTER STUDIES [J].
ANDERSON, AB .
CHEMICAL PHYSICS LETTERS, 1980, 72 (03) :514-517
[3]   TOWARD A BETTER UNDERSTANDING OF THE ATOM SUPERPOSITION AND ELECTRON DELOCALIZATION MOLECULAR-ORBITAL THEORY AND A SYSTEMATIC TEST - DIATOMIC OXIDES OF THE 1ST TRANSITION-METAL SERIES, BONDING AND TRENDS [J].
ANDERSON, AB ;
GRIMES, RW ;
HONG, SY .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (16) :4245-4250
[4]   DESCRIPTION OF DIATOMIC-MOLECULES USING ONE ELECTRON CONFIGURATION ENERGIES WITH 2-BODY INTERACTIONS [J].
ANDERSON, AB ;
HOFFMANN, R .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (11) :4271-4273
[5]  
ANDERSON AB, 1986, J AM CHEM SOC, V108, P4724
[6]  
BAUCHLICHER CW, 1982, J CHEM PHYS, V77, P4084
[7]  
BERGER J, 1981, J AM CERAM SOC, V64, pC153, DOI 10.1111/j.1151-2916.1981.tb15876.x
[8]   MOLECULAR GEOMETRIES BY THE EXTENDED HUCKEL MOLECULAR-ORBITAL METHOD [J].
CALZAFERRI, G ;
FORSS, L ;
KAMBER, I .
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (14) :5366-5371
[9]   BASIC ATOMIC PROCESSES OF CORROSION .1. ELECTRONIC CONDUCTION IN MNO, COO AND NIO [J].
CATLOW, CRA ;
MACKRODT, WC ;
NORGETT, MJ ;
STONEHAM, AM .
PHILOSOPHICAL MAGAZINE, 1977, 35 (01) :177-187
[10]   ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J].
CLEMENTI, E ;
RAIMONDI, DL .
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) :2686-&