Ab initio study of periodic ice surfaces containing HCl

被引：19

作者：

Casassa, S

机构：

[1] Univ Turin, Unita INFM Torino, Sez F, I-10125 Turin, Italy

[2] Univ Turin, Dept Inorgan Phys & Mat Chem, I-10125 Turin, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 321卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)01227-0

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 structure and stability of hypothetical periodic ice surfaces incorporating HCl molecules have been studied using periodic ab initio quantum-mechanical techniques. It is shown that the exchange of H2O with HCl molecules at the surface takes place with a low energetic cost and the hydrated HCl can undergo spontaneous ionization. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：1 / 7

页数：7

共 33 条

[1] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
BECKE, AD
[J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
[2] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
BOYS, SF
BERNARDI, F
[J]. MOLECULAR PHYSICS, 1970, 19 (04) : 553 - &
[3] Ab initio study of HCl and HF interaction with crystalline ice.: I.: Physical adsorption
Bussolin, G
Casassa, S
Pisani, C
Ugliengo, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (22) : 9516 - 9528
[4] Proton-ordered models of ordinary ice for quantum-mechanical studies
Casassa, S
Ugliengo, P
Pisani, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (19) : 8030 - 8040
[5] CORRELATION CORRECTION TO THE HARTREE-FOCK TOTAL ENERGY OF SOLIDS
CAUSA, M
DOVESI, R
PISANI, C
COLLE, R
FORTUNELLI, A
[J]. PHYSICAL REVIEW B, 1987, 36 (02): : 891 - 897
[6] Influence of surface defects on the adsorption of HCl on ice
Clary, DC
Wang, LC
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (16): : 2763 - 2767
[7] Molecules on ice
Clary, DC
[J]. SCIENCE, 1996, 271 (5255) : 1509 - 1509
[8] BASIS SET SELECTION FOR MOLECULAR CALCULATIONS
DAVIDSON, ER
FELLER, D
[J]. CHEMICAL REVIEWS, 1986, 86 (04) : 681 - 696
[9] A PROPOSED ANTIFERROELECTRIC STRUCTURE FOR PROTON ORDERED ICE IH
DAVIDSON, ER
MOROKUMA, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) : 3741 - 3742
[10] INFRARED-SPECTRA OF HCL COMPLEXED IONIZED IN AMORPHOUS HYDRATES AND AT ICE SURFACES IN THE 15-90-K RANGE
DELZEIT, L
ROWLAND, B
DEVLIN, JP
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (40) : 10312 - 10318

← 1 2 3 4 →