ANALYTICAL 1ST DERIVATIVES OF ENERGY IN MNDO

被引：23
作者：
DEWAR, MJS
YAMAGUCHI, Y
机构：
来源：
COMPUTERS & CHEMISTRY | 1978年 / 2卷 / 01期
关键词：
D O I：
10.1016/0097-8485(78)80005-9
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
引用
收藏
页码：25 / 29
页数：5
相关论文
共 26 条
[1]   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
[2]   ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].
BOYS, SF .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554
[3]   VARIANCE ALGORITHM FOR MINIMIZATION [J].
DAVIDON, WC .
COMPUTER JOURNAL, 1968, 10 (04) :406-&
[4]   SPO (SPLIT P-ORBITAL) METHOD AND ITS APPLICATION TO ETHYLENE [J].
DEWAR, MJ ;
HOJVAT, NL .
JOURNAL OF CHEMICAL PHYSICS, 1961, 34 (04) :1232-&
[5]   SP-O (SPLIT-P-ORBITAL) METHOD .2. FURTHER DEFINITION AND APPLICATION TO ACETYLENE [J].
DEWAR, MJ ;
HOJVAT, NL .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1961, 264 (1318) :431-+
[6]   GROUND STATES OF SIGMA-BONDED MOLECULES .I. A SEMIEMPIRICAL SCF MO TREATMENT OF HYDROCARBONS [J].
DEWAR, MJS ;
KLOPMAN, G .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (13) :3089-&
[7]   GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].
DEWAR, MJS ;
THIEL, W .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907
[8]   SPLIT P-ORBITAL (SPO) METHOD .3. RELATIONSHIP TO OTHER MO TREATMENTS AND APPLICATION TO BENZENE, BUTADIENE, AND NAPHTHALENE [J].
DEWAR, MJS ;
SABELLI, NL .
JOURNAL OF PHYSICAL CHEMISTRY, 1962, 66 (12) :2310-&
[9]   GROUND STATES OF SIGMA-BONDED MOLECULES .9. MINDO-2 METHOD [J].
DEWAR, MJS ;
HASELBAC.E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (03) :590-+
[10]   GROUND-STATES OF MOLECULES 44.1 MINDO-3 CALCULATIONS OF ABSOLUTE HEAT-CAPACITIES AND ENTROPIES OF MOLECULES WITHOUT INTERNAL ROTATIONS [J].
DEWAR, MJS ;
FORD, GP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (24) :7822-7829
123