Hydrogen-bond energy nonadditivity in water

被引：89

作者：

Hankins, D. ^{[1
]}

Moskowitz, J. W. ^{[1
]}

Stillinger, F. H. ^{[2
]}

机构：

[1] NYU, Dept Chem, Washington Sq Coll, New York, NY 10003 USA

[2] Bell Telephone Labs Inc, Murray Hill, NJ 07974 USA

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 4卷 / 09期

关键词：

D O I：

10.1016/0009-2614(70)87052-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：

Extended double zeta Gaussian basis SCF LCAO MO calculations have been performed on various configurations of the linearly hydrogen-bonded water dimer and two of the triplet clusters which occur in both cubic and hexagonal ices. A hydrogen bond energy of -4.72 kcal/mole was found for the dimer in the most favorable configuration. We find that triplets with sequential hydrogen bonds significantly stabilize condensed phases which incorporate them, and they exert a strong compressive effect to reduce nearest-neighbor distances.

引用

页码：527 / 530

页数：4

共 14 条

[1] BENNAIM A, IN PRESS STRUCTURE T
[2] SEMIEMPIRICAL DETERMINATION OF HYDROGEN BOND ENERGY FOR WATER CLUSTERS IN VAPOR PHASE .I. GENERAL THEORY AND APPLICATION TO DIMER
BOLANDER, RW
KASSNER, JL
ZUNG, JT
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (10) : 4402 - &
[3] Intermolecular energies of small water polymers
Del Bene, Janet
Pople, J. A.
[J]. CHEMICAL PHYSICS LETTERS, 1969, 4 (07) : 426 - 428
[4] EISENBERG P, 1969, STRUCTURE PROPERTIES
[5] FRANK HS, 1957, DISCUSS FARADAY SOC, P133, DOI DOI 10.1039/DF9572400133
[6] THEORY OF HYDROGEN BOND - ELECTRONIC STRUCTURE AND PROPERTIES OF WATER DIMER
KOLLMAN, PA
ALLEN, LC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (08) : 3286 - &
[7] MOLECULAR-ORBITAL STUDIES OF HYDROGEN BONDS . AN AB INITIO CALCULATION FOR DIMERIC H2O
MOROKUMA, K
PEDERSEN, L
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (07) : 3275 - +
[8] MOROKUMA K, IN PRESS J CHEM PHYS
[9] OBSERVED DIFFRACTION PATTERN AND PROPOSED MODELS OF LIQUID WATER
NARTEN, AH
LEVY, HA
[J]. SCIENCE, 1969, 165 (3892) : 447 - &
[10] STRUCTURE OF WATER AND HYDROPHOBIC BONDING IN PROTEINS .1. A MODEL FOR THERMODYNAMIC PROPERTIES OF LIQUID WATER
NEMETHY, G
SCHERAGA, HA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (12) : 3382 - &

← 1 2 →