Finite-temperature effects on the stability and infrared spectra of HCl(H2O)6 clusters

被引：30

作者：

Ndongmouo, U. F. T.

Lee, M. -S.

Rousseau, R.

Baletto, F.

Scandolo, S. ^{[1
]}

机构：

[1] Abdus Salam Int Ctr Theoret Phys, I-34014 Trieste, Italy

[2] Univ Pune, Ctr Modeling & Simulat, Dept Phys, Pune 411007, Maharashtra, India

[3] SISSA, I-34014 Trieste, Italy

[4] MIT, DMSE, Cambridge, MA 02139 USA

[5] INFM, CNR, Democritos Natl Simulat Ctr, Trieste, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 49期

关键词：

D O I：

10.1021/jp0765603

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：

Theoretical studies of the interaction of HCl with small water clusters have so far neglected the effect of temperature, which ranges from a few tens of kelvin in cluster experiments, up to about 250 K in typical atmospheric conditions. We study the dynamical behavior of a selected set of HCl(H2O)(6) clusters, representative of undissociated and dissociated configurations, by means of DFT-based first principles molecular dynamics. We find that the thermodynamcal stability of different configurations can be affected by temperature. We also present the infrared spectra of dissociated and undissociated configurations at 200 K and discuss the origin of the spectral features.

引用

收藏

页码：12810 / 12815

页数：6

相关论文

共 51 条

[1] New predictions on the sticking of HCl to ice at hyperthermal energies [J].

Al-Halabi, A ;

Kleyn, AW ;

Kroes, GJ .

CHEMICAL PHYSICS LETTERS, 1999, 307 (5-6) :505-510

[2] Molecular mechanism of HCl acid ionization in water: Ab initio potential energy surfaces and Monte Carlo simulations [J].

Ando, K ;

Hynes, JT .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (49) :10464-10478

[3] Ab initio Monte Carlo simulated annealing study of HCl(H2O)n (n=3, 4) clusters [J].

Bacelo, DE ;

Binning, RC ;

Ishikawa, Y .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (24) :4631-4640

[4] Density and temperature dependence of proton diffusion in water: A first-principles molecular dynamics study [J].

Boero, M ;

Ikeshoji, T ;

Terakura, K .

CHEMPHYSCHEM, 2005, 6 (09) :1775-1779

[5] Eigen versus Zundel complexes in HCl-water mixtures [J].

Botti, A. ;

Bruni, F. ;

Ricci, M. A. ;

Soper, A. K. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (01)

[6] THE POTENTIAL FOR OZONE DEPLETION IN THE ARCTIC POLAR STRATOSPHERE [J].

BRUNE, WH ;

ANDERSON, JG ;

TOOHEY, DW ;

FAHEY, DW ;

KAWA, SR ;

JONES, RL ;

MCKENNA, DS ;

POOLE, LR .

SCIENCE, 1991, 252 (5010) :1260-1266

[7] Elusive structure of HCl monohydrate [J].

Buch, V. ;

Mohamed, F. ;

Parrinello, M. ;

Devlin, J. P. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (07)

[8] Ab initio study of HCl and HF interaction with crystalline ice.: I.: Physical adsorption [J].

Bussolin, G ;

Casassa, S ;

Pisani, C ;

Ugliengo, P .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (22) :9516-9528

[9] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[10] PROTON-TRANSFER IN THE MONOHYDRATED AND THE DIHYDRATED COMPLEXES OF HF AND HCL - AN MP2/6-31+G(ASTERISK-ASTERISK) AB-INITIO STUDY IN THE SELF-CONSISTENT REACTION FIELD MODEL OF SOLVATION [J].

CHIPOT, C ;

GORB, LG ;

RIVAIL, JL .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (06) :1601-1607

← 1 2 3 4 5 6 →