CNDO-S2 - A SEMIEMPIRICAL SCF-MO METHOD FOR TRANSITION-METAL ORGANOMETALLICS

被引:30
作者
FILATOV, MJ
GRITSENKO, OV
ZHIDOMIROV, GM
机构
来源
THEORETICA CHIMICA ACTA | 1987年 / 72卷 / 03期
关键词
D O I
10.1007/BF00527664
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:211 / 222
页数:12
相关论文
共 25 条
[1]   COUNTERINTUITIVE ORBITAL MIXING IN SEMI-EMPIRICAL AND ABINITIO MOLECULAR-ORBITAL CALCULATIONS [J].
AMMETER, JH ;
BURGI, HB ;
THIBEAULT, JC ;
HOFFMANN, R .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (12) :3686-3692
[2]  
BAGATURYANTS AA, 1980, ZH FIZ KHIM+, V54, P2993
[3]   GROUND-STATES OF MOLECULES .27. MINDO-3 CALCULATIONS FOR CHON SPECIES [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1302-1306
[4]   GROUND-STATES OF MOLECULES .26. MINDO-3 CALCULATIONS FOR HYDROCARBONS [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1294-1301
[5]   GROUND-STATES OF MOLECULES .25. MINDO-3 - IMPROVED VERSION OF MINDO SEMIEMPIRICAL SCF-MO METHOD [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1285-1293
[6]   THEORETICAL INVESTIGATION OF THE ELIMINATION AND ADDITION-REACTIONS OF METHANE AND ETHANE WITH NICKEL [J].
BLOMBERG, MRA ;
BRANDEMARK, U ;
SIEGBAHN, PEM .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (17) :5557-5563
[7]   APPROXIMATE MOLECULAR ORBITAL THEORY FOR INORGANIC MOLECULES .1. ANALYSIS OF POSSIBLE INTEGRAL APPROXIMATIONS [J].
BROWN, RD ;
ROBY, KR .
THEORETICA CHIMICA ACTA, 1970, 16 (03) :175-+
[8]   ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J].
CLEMENTI, E ;
RAIMONDI, DL .
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) :2686-&
[10]   GROUND-STATES OF MOLECULES .39. MNDO RESULTS FOR MOLECULES CONTAINING HYDROGEN, CARBON, NITROGEN, AND OXYGEN [J].
DEWAR, MJS ;
THIEL, W .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4907-4917