A CNDO calculation of ring medels of polywater

被引：10

作者：

Azman, A. ^{[1
]}

Koller, J.

Hadzi, D.

机构：

[1] Univ Chem Lab, Ljubljana, Yugoslavia

[2] Boris Kidric Inst Chem, Ljubljana, Yugoslavia

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 03期

关键词：

D O I：

10.1016/0009-2614(70)80029-X

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：

Taking the calculated energy as a criterion. the ring consisting of six H2O units with protons placed in the middle between oxygens appears more stable than the four-membered one. The distance of the extracyclic protons is very important. The charges on the atoms are small.

引用

页码：157 / 158

页数：2

共 5 条

[1] POLYWATER
LIPPINCOTT, ER
STROMBERG, RR
GRANT, WH
CESSAC, GL
[J]. SCIENCE, 1969, 164 (3887) : 1482 - +
[2] APPLICATION OF CNDO/2 TO SOME HYDROGEN-BONDED SYSTEMS
OCVIRK, A
AZMAN, A
HADZI, D
[J]. THEORETICA CHIMICA ACTA, 1968, 10 (02): : 187 - +
[3] Possible contributing structures of polywater
Pedersen, L.
[J]. CHEMICAL PHYSICS LETTERS, 1969, 4 (05) : 280 - 282
[4] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .I. INVARIANT PROCEDURES
POPLE, JA
SANTRY, DP
SEGAL, GA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) : S129 - +
[5] SEMI-EMPIRICAL ALL VALENCE ELECTRONS SCF-MO-CNDO THEORY .2. INTERATOMIC PARAMETERS AND BONDING ENERGIES
SICHEL, JM
WHITEHEA.MA
[J]. THEORETICA CHIMICA ACTA, 1968, 11 (03): : 220 - &

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