NEGLECT OF DIFFERENTIAL OVERLAP IN CALCULATIONS OF BARRIERS TO INVERSION AND AN EXTENSION OF INDO TO CALCULATIONS INVOLVING SECOND ROW ATOMS

被引：25

作者：

STEVENSON, PE ^{[1
]}

BURKEY, DL ^{[1
]}

机构：

[1] WORCESTER POLYTECH INST, DEPT CHEM, WORCESTER, MA 01609 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1974年 / 96卷 / 10期

关键词：

D O I：

10.1021/ja00817a007

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：3061 / 3064

页数：4

共 27 条

[11] MOLECULAR SCF CALCULATIONS ON CH4 C2H2 C2H4 C2H6 BH3 B2H6 NH3 AND HCN
PALKE, WE
LIPSCOMB, WN
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) : 2384 - &
[12] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .I. INVARIANT PROCEDURES
POPLE, JA
SANTRY, DP
SEGAL, GA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) : S129 - +
[13] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .2. CALCULATIONS WITH COMPLETE NEGLECT OF DIFFERENTIAL OVERLAP
POPLE, JA
SEGAL, GA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) : S136 - +
[14] APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .5. INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP
POPLE, JA
BEVERIDGE, DL
DOBOSH, PA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (06) : 2026 - +
[15] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .3. CNDO RESULTS FOR AB2 AND AB3 SYSTEMS
POPLE, JA
SEGAL, GA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) : 3289 - &
[16] POPLE JA, 1970, APPROXIMATE MOLECULA
[17] ELECTRONIC STRUCTURE AND INVERSION BARRIER OF AMMONIA
RAUK, A
ALLEN, LC
CLEMENTI, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (08) : 4133 - &
[18] SEMIEMPIRICAL CALCULATION OF BARRIERS TO PYRAMIDAL INVERSION FOR FIRST-ROW AND SECOND-ROW ELEMENTS
RAUK, A
ANDOSE, JD
FRICK, WG
TANG, R
MISLOW, K
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (24) : 6507 - &
[19] NEW DEVELOPMENTS IN MOLECULAR ORBITAL THEORY
ROOTHAAN, CCJ
[J]. REVIEWS OF MODERN PHYSICS, 1951, 23 (02) : 69 - 89
[20] CNDO MOLECULAR-ORBITAL CALCULATIONS - INVARIANCE OF METHODS FOR SECOND ROW ELEMENTS
SABIN, JR
SANTRY, DP
WEISS, K
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (19) : 6651 - &

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