Hydrogen-bond energy nonadditivity in water

被引：90

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 [J].

BOLANDER, RW ;

KASSNER, JL ;

ZUNG, JT .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (10) :4402-&

[3] Intermolecular energies of small water polymers [J].

Del Bene, Janet ;

Pople, J. A. .

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 [J].

KOLLMAN, PA ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (08) :3286-&

[7] MOLECULAR-ORBITAL STUDIES OF HYDROGEN BONDS . AN AB INITIO CALCULATION FOR DIMERIC H2O [J].

MOROKUMA, K ;

PEDERSEN, L .

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 [J].

NARTEN, AH ;

LEVY, HA .

SCIENCE, 1969, 165 (3892) :447-&

[10] STRUCTURE OF WATER AND HYDROPHOBIC BONDING IN PROTEINS .1. A MODEL FOR THERMODYNAMIC PROPERTIES OF LIQUID WATER [J].

NEMETHY, G ;

SCHERAGA, HA .

JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (12) :3382-&

← 1 2 →