EXTENDED HUCKEL PARAMETERS FROM DENSITY FUNCTIONAL THEORY

被引：92

作者：

VELA, A ^{[1
]}

GAZQUEZ, JL ^{[1
]}

机构：

[1] UNIV AUTONOMA METROPOLITANA, DIV CIENCIAS BASICAS & INGN, DEPT QUIM, IZTAPALAPA AP 55-534, MEXICO CITY 09340, DF, MEXICO

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1988年 / 92卷 / 20期

关键词：

D O I：

10.1021/j100331a028

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：5688 / 5693

页数：6

相关论文

共 63 条

[1] DESCRIPTION OF DIATOMIC-MOLECULES USING ONE ELECTRON CONFIGURATION ENERGIES WITH 2-BODY INTERACTIONS
ANDERSON, AB
HOFFMANN, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (11) : 4271 - 4273
[2] ANH NT, 1978, J AM CHEM SOC, V100, P110
[3] BALLHAUSEN CJ, 1964, MOL ORBITAL THEORY, P120
[4] ELECTRONEGATIVITIES OF THE ELEMENTS FROM SIMPLE X-ALPHA THEORY
BARTOLOTTI, LJ
GADRE, SR
PARR, RG
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (09) : 2945 - 2948
[5] TRANSITION-STATE IN XALPHA METHOD
BEEBE, NHF
[J]. CHEMICAL PHYSICS LETTERS, 1973, 19 (02) : 290 - 294
[6] BROWN DA, 1971, INORG CHIM ACTA, V5, P675
[7] THEORETICAL-ANALYSIS OF BONDING IN MONOMERIC AND POLYMERIC C5H5M COMPOUNDS
CANADELL, E
EISENSTEIN, O
RUBIO, J
[J]. ORGANOMETALLICS, 1984, 3 (05) : 759 - 764
[8] ELECTRONIC SWITCHING OF RING ORIENTATION IN CYCLOPENTADIENYL-BRIDGED POLYMERS
CANADELL, E
EISENSTEIN, O
HUGHBANKS, T
[J]. INORGANIC CHEMISTRY, 1984, 23 (16) : 2435 - 2440
[9] STRUCTURE AND STABILITY OF ONE-DIMENSIONAL (MX2)N POLYMERS - A BAND-STRUCTURE ANALYSIS
CANADELL, E
EISENSTEIN, O
[J]. INORGANIC CHEMISTRY, 1983, 22 (26) : 3856 - 3861
[10] POLYMERIC ONE-DIMENSIONAL [COXL2]N VS DIMERIC [COXL2]2 - THEORETICAL-ANALYSIS OF THE FACTORS FAVORING EACH FORM
CANADELL, E
EISENSTEIN, O
[J]. INORGANIC CHEMISTRY, 1983, 22 (17) : 2398 - 2401

← 1 2 3 4 5 6 7 →