Stability of the cubic water octamer

被引：43

作者：

Belair, SD ^{[1
]}

Francisco, JS

机构：

[1] Purdue Univ, Dept Chem, W Lafayette, IN 47906 USA

[2] Purdue Univ, Dept Earth & Atmospher Sci, W Lafayette, IN 47906 USA

来源：

PHYSICAL REVIEW A | 2003年 / 67卷 / 06期

关键词：

D O I：

10.1103/PhysRevA.67.063206

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

All possible conformers of the cubic water octamer have been ascertained. Ab initio optimizations were performed on each of 99 structures to determine how many unique structures exist. An analysis of the complete set of structures revealed that there are 14 unique conformers. These 14 conformers were reoptimized with four larger basis sets. The optimized energies were used to establish relative stabilities and an order of stability. Several structural properties of each conformer were then examined. From these data, a correlation was found between the hydrogen bonding characteristics and the relative stabilities of the cubic water octamers.

引用

收藏

页数：7

相关论文

共 33 条

[1] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].

BARTLETT, RJ .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401

[2] BASIC CONCEPTS OF SELF-CONSISTENT-FIELD THEORY [J].

BLINDER, SM .

AMERICAN JOURNAL OF PHYSICS, 1965, 33 (06) :431-&

[3] STUDIES IN HYDROGEN-BONDING - THE OCTAMERS OF WATER [J].

BRINK, G ;

GLASSER, L .

JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (16) :3412-3414

[4] Structure and spectra of three-dimensional (H2O)n clusters, n = 8, 9, 10 [J].

Buck, U ;

Ettischer, I ;

Melzer, M ;

Buch, V ;

Sadlej, J .

PHYSICAL REVIEW LETTERS, 1998, 80 (12) :2578-2581

[5] The formation of cyclic water complexes by sequential ring insertion: Experiment and theory [J].

Burnham, CJ ;

Xantheas, SS ;

Miller, MA ;

Applegate, BE ;

Miller, RE .

JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (03) :1109-1122

[6] AB-INITIO STUDY OF THE GAS-PHASE EQUILIBRIUM BETWEEN (H2O)4 AND (H2O)8 [J].

FERRARI, AM ;

GARRONE, E ;

UGLIENGO, P .

CHEMICAL PHYSICS LETTERS, 1993, 212 (06) :644-648

[7] Approximation method for the solution of the quantum mechanical multibody problems [J].

Fock, V. .

ZEITSCHRIFT FUR PHYSIK, 1930, 61 (1-2) :126-148

[8]

FRISCH MJ, 2002, COMPUTER CODE GAUSSI

[9] Infrared spectrum of a molecular ice cube: The S-4 and D-2d water octamers in benzene-(water)(8) [J].

Gruenloh, CJ ;

Carney, JR ;

Arrington, CA ;

Zwier, TS ;

Fredericks, SY ;

Jordan, KD .

SCIENCE, 1997, 276 (5319) :1678-1681

[10] The wave mechanics of an atom with a non-Coulomb central field Part I theory and methods [J].

Hartree, DR .

PROCEEDINGS OF THE CAMBRIDGE PHILOSOPHICAL SOCIETY, 1928, 24 :89-110

← 1 2 3 4 →