STRUCTURES OF SMALL WATER CLUSTERS USING GRADIENT-CORRECTED DENSITY-FUNCTIONAL THEORY

被引：178

作者：

LAASONEN, K

PARRINELLO, M

CAR, R

LEE, CY

VANDERBILT, D

机构：

[1] IRRMA,PHB ECUBLENS,CH-1015 LAUSANNE,SWITZERLAND

[2] UNIV GENEVA,DEPT CONDENSED MATTER PHYS,CH-1211 GENEVA,SWITZERLAND

[3] RUTGERS UNIV,DEPT PHYS & ASTRON,PISCATAWAY,NJ 08855

[4] HARVARD UNIV,DEPT PHYS,CAMBRIDGE,MA 02138

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 207卷 / 2-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(93)87016-V

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：

The structures of small water clusters (up to 8 molecules) have been studied using gradient-corrected density functional theory and ab initio molecular dynamics. For smaller clusters (3, 4 and 6 molecules) ring structures were found to be the most stable. while for octamers three-dimensional structures are lower in energy. All our results are in good agreement with existing HF-based calculations. We have also calculated the hydrogen stretching frequencies for the dimer and trimer.

引用

页码：208 / 213

页数：6

共 50 条

[41] Structures of small Au clusters on MgO(001) studied by density-functional calculations
Ferrando, R.
Barcaro, G.
Fortunelli, A.
PHYSICAL REVIEW B, 2011, 83 (04)
[42] Accurate Modeling of Water Clusters with Density-Functional Theory Using Atom-Centered Potentials
Holmes, Jake D.
Otero-de-la-Roza, Alberto
DiLabio, Gino A.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (09) : 4205 - 4215
[43] Accurate modeling of water clusters with density-functional theory using atom-centered potentials
DiLabio, Gino
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
[44] The structures and vibrational frequencies of small clusters of transition metal and main group elements - A gradient corrected density functional study
Berces, A
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1997, 53 (08) : 1257 - 1272
[45] Theoretical Surface Science Beyond Gradient-Corrected Density Functional Theory: Water at α-Al2O3(0001) as a Case Study
Heiden, Sophia
Usvyat, Denis
Saalfrank, Peter
JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 123 (11): : 6675 - 6684
[46] Gradient-corrected density functional calculation of structural and magnetic properties of BCC, FCC and HCPCr
Wang, HH
Guo, GY
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2000, 209 (1-3) : 98 - 99
[47] DENSITY-FUNCTIONAL THEORY FOR THE FREEZING OF WATER
DING, KJ
CHANDLER, D
SMITHLINE, SJ
HAYMET, ADJ
PHYSICAL REVIEW LETTERS, 1987, 59 (15) : 1698 - 1701
[48] BORN-OPPENHEIMER DYNAMICS USING DENSITY-FUNCTIONAL THEORY - EQUILIBRIUM AND FRAGMENTATION OF SMALL SODIUM CLUSTERS
BARNETT, RN
LANDMAN, U
NITZAN, A
RAJAGOPAL, G
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (01): : 608 - 616
[49] Fine Tuning the Intermolecular Interactions of Water Clusters Using the Dispersion-Corrected Density Functional Theory
Ferretti, Alfonso
Canal, Laura
Sorodoc, Robert A.
Sinha, Sourab
Brancato, Giuseppe
MOLECULES, 2023, 28 (09):
[50] Vibrational analysis of thiosaccharin and thiosaccharinate anion. A gradient-corrected density functional and experimental study
Jovanovski, G
Cahil, A
Grupce, O
Pejov, L
JOURNAL OF MOLECULAR STRUCTURE, 2006, 784 (1-3) : 7 - 17

← 1 2 3 4 5 →