AN ANALYSIS OF THE HYDROGEN-BOND IN ICE

被引：157

作者：

WHITE, JC ^{[1
]}

DAVIDSON, ER ^{[1
]}

机构：

[1] INDIANA UNIV,DEPT CHEM,BLOOMINGTON,IN 47401

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 11期

关键词：

D O I：

10.1063/1.459332

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：

In this study, the total self-consistent field binding energy of a small ice cluster is estimated as the sum of two- and three-body interaction terms. The energy of each term is analyzed using the Morokuma method. Counterpoise calculations were performed to estimate the basis set superposition errors. Additional calculations were done to determine the correlation energy contribution to the total binding energy. Results show that the nearest-neighbor two-body components contribute most to the total binding energy, but also that the contiguous three-body terms must be included to reproduce the total binding energy of the system. © 1990 American Institute of Physics.

引用

收藏

页码：8029 / 8035

页数：7

相关论文

共 23 条

[1] SINGLE DETERMINANT WAVE FUNCTIONS [J].

AMOS, AT ;

HALL, GG .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1961, 263 (1312) :483-+

[2] ELECTRON MOMENTUM SPECTROSCOPY OF THE VALENCE ORBITALS OF H2O AND D2O - QUANTITATIVE COMPARISONS USING HARTREE-FOCK LIMIT AND CORRELATED WAVE-FUNCTIONS [J].

BAWAGAN, AO ;

BRION, CE ;

DAVIDSON, ER ;

FELLER, D .

CHEMICAL PHYSICS, 1987, 113 (01) :19-42

[3] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[4] QUASIDEGENERATE VARIATIONAL PERTURBATION-THEORY AND THE CALCULATION OF 1ST-ORDER PROPERTIES FROM VARIATIONAL PERTURBATION-THEORY WAVE-FUNCTIONS [J].

CAVE, RJ ;

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (11) :6798-6814

[5] WEAK-INTERACTIONS BETWEEN SMALL SYSTEMS - MODELS FOR STUDYING THE NATURE OF INTERMOLECULAR FORCES AND CHALLENGING PROBLEMS FOR ABINITIO CALCULATIONS [J].

CHALASINSKI, G ;

GUTOWSKI, M .

CHEMICAL REVIEWS, 1988, 88 (06) :943-962

[6] SIZE CONSISTENCY IN DILUTE HELIUM GAS ELECTRONIC-STRUCTURE [J].

DAVIDSON, ER ;

SILVER, DW .

CHEMICAL PHYSICS LETTERS, 1977, 52 (03) :403-406

[7] A PROPOSED ANTIFERROELECTRIC STRUCTURE FOR PROTON ORDERED ICE IH [J].

DAVIDSON, ER ;

MOROKUMA, K .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3741-3742

[8] ABINITIO MOLECULAR-ORBITAL STUDY OF THE STRUCTURES AND ENERGIES OF NEUTRAL AND CHARGED BIMOLECULAR COMPLEXES OF H2O WITH THE HYDRIDES NH-ETA, OH-ETA, FH-ETA, PH-ETA, SH-ETA AND CLH-ETA [J].

DELBENE, JE .

JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (10) :2874-2880

[9] BASIS SET AND CORRELATION-EFFECTS ON COMPUTED HYDROGEN-BOND ENERGIES OF THE DIMERS (NH3)2, (OH2)2 AND (FH)2 [J].

DELBENE, JE .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (04) :2110-2113

[10]

DELBENE JE, 1989, INT J QUANTUM CHEM S, V23, P445