Characterization of a cage form of the water hexamer

被引:612
作者
Liu, K
Brown, MG
Carter, C
Saykally, RJ
Gregory, JK
Clary, DC
机构
[1] UNIV CAMBRIDGE,DEPT CHEM,CAMBRIDGE CB2 1EW,ENGLAND
[2] UNIV LONDON UNIV COLL,DEPT CHEM,LONDON WC1H 0AJ,ENGLAND
关键词
D O I
10.1038/381501a0
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
WATER has been studied more extensively than any other liquid, Set its microscopic properties remain poorly understood. The difficulty in obtaining a rigorous molecular-scale description of water structure is largely a consequence of the extended, dynamic hydrogen-bonded network that exists throughout the liquid(1). Studies of the structure and dynamics of isolated small clusters of water molecules(2-6) provide a means of quantifying the intermolecular forces and hydrogen-bond rearrangements that occur in condensed phases. Experiments(2-7) and theory(8) strongly suggest that the water trimer, tetramer and pentamer have cyclic minimum energy structures. Larger water clusters are expected(8) to have three-dimensional geometries, with the hexamer representing the transition from cyclic to such three-dimensional structures. Here we report investigations by terahertz laser vibration-rotation tunnelling spectroscopy(3) of the structure of the water hexamer. A comparison of our results with quantum Monte Carlo simulations of this Species suggests that the most stable form of (H2O)(6) is indeed a cage-like structure, held together by eight hydrogen bonds (Fig. 1).
引用
收藏
页码:501 / 503
页数:3
相关论文
共 21 条
[1]   RANDOM-WALK SIMULATION OF SCHRODINGER EQUATION - H+3 [J].
ANDERSON, JB .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (04) :1499-1503
[2]   THE DISTRIBUTION OF RINGS OF HYDROGEN-BONDED MOLECULES IN A MODEL OF LIQUID WATER [J].
BELCH, AC ;
RICE, SA .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (10) :5676-5682
[3]  
BLAKE GA, 1991, REV SCI INSTRUM, V62, P1701, DOI 10.1063/1.1142410
[4]   TREATMENT OF RIGID BODIES BY DIFFUSION MONTE-CARLO - APPLICATION TO THE PARA-H2...H2O AND ORTHO-H2...H2O CLUSTERS [J].
BUCH, V .
JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (01) :726-729
[5]   QUANTUM SIMULATION OF SYSTEMS WITH NODAL SURFACES [J].
COKER, DF ;
WATTS, RO .
MOLECULAR PHYSICS, 1986, 58 (06) :1113-1123
[6]   Quantifying hydrogen bond cooperativity in water: VRT spectroscopy of the water tetramer [J].
Cruzan, JD ;
Braly, LB ;
Liu, K ;
Brown, MG ;
Loeser, JG ;
Saykally, RJ .
SCIENCE, 1996, 271 (5245) :59-62
[7]   3-BODY EFFECTS ON MOLECULAR-PROPERTIES IN THE WATER TRIMER [J].
GREGORY, JK ;
CLARY, DC .
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (20) :8924-8930
[8]   LOW-ENERGY STRUCTURES AND VIBRATIONAL FREQUENCIES OF THE WATER HEXAMER - COMPARISON WITH BENZENE-(H2O)(6) [J].
KIM, K ;
JORDAN, KD ;
ZWIER, TS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (25) :11568-11569
[9]   THE STRUCTURE OF ICE IH BY NEUTRON-DIFFRACTION [J].
KUHS, WF ;
LEHMANN, MS .
JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (21) :4312-4313
[10]   A long path length pulsed slit valve appropriate for high temperature operation: Infrared spectroscopy of jet-cooled large water clusters and nucleotide bases [J].
Liu, K ;
Fellers, RS ;
Viant, MR ;
McLaughlin, RP ;
Brown, MG ;
Saykally, RJ .
REVIEW OF SCIENTIFIC INSTRUMENTS, 1996, 67 (02) :410-416