Quantum studies of hydrogen bonding in formic acid and water ice surface

被引：24

作者：

Allouche, A

机构：

[1] Univ Aix Marseille 1, F-13397 Marseille, France

[2] CNRS, Unite Mixte Rech N 6633, F-13397 Marseille, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 23期

关键词：

D O I：

10.1063/1.1929733

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 spectroscopy (electronic and vibrational) of formic acid (HCOOH) dimers and trimers are investigated by means of the hybrid (B3LYP) density-functional theory. Adsorption of single and dimer HCOOH on amorphous water ice surface is modeled using two different water clusters. Particular attention has been given to spectroscopic consequences. Several hypotheses on formic acid film growing on ice and incorporation of a single water molecule in the formic acid film are proposed. (C) 2005 American Institute of Physics.

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页数：11

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共 40 条

[1] ABINITIO CALCULATION OF VIBRATIONAL FORCE-FIELDS - DETERMINATION OF NONREDUNDANT SYMMETRY COORDINATES BY LEAST-SQUARE COMPONENT ANALYSIS [J].

ALLOUCHE, A ;

POURCIN, J .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1993, 49 (04) :571-580

[2] Interaction of formic acid with solid water -: art. no. 234704 [J].

Bahr, S ;

Borodin, A ;

Höfft, O ;

Kempter, V ;

Allouche, A .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (23)

[3] Formation of amino acid precursors in the interstellar medium. A DFT study of some gas-phase reactions starting with methylenimine [J].

Basiuk, VA .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (17) :4252-4258

[4] An alternative mechanism for the dimerization of formic acid [J].

Brinkmann, NR ;

Tschumper, GS ;

Yan, G ;

Schaefer, HF .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (47) :10208-10216

[5]

CHIAVASSA T, UNPUB

[6] Geometry and dynamics of formic and acetic acids adsorbed on ice [J].

Compoint, M ;

Toubin, C ;

Picaud, S ;

Hoang, PNM ;

Girardet, C .

CHEMICAL PHYSICS LETTERS, 2002, 365 (1-2) :1-7

[7] Structural transformation in formic acid on ultra cold ice surfaces [J].

Cyriac, J ;

Pradeep, T .

CHEMICAL PHYSICS LETTERS, 2005, 402 (1-3) :116-120

[8] Shouldn't snowpacks be sources of monocarboxylic acids? [J].

Dibb, JE ;

Arsenault, M .

ATMOSPHERIC ENVIRONMENT, 2002, 36 (15-16) :2513-2522

[9] Energetic and thermal processing of interstellar ices [J].

Ehrenfreund, P ;

d'Hendecourt, L ;

Charnley, S ;

Ruiterkamp, R .

JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS, 2001, 106 (E12) :33291-33301

[10] Electron solvation by highly polar molecules: Density functional theory study of atomic sodium interaction with water, ammonia, and methanol [J].

Ferro, Y ;

Allouche, A ;

Kempter, V .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (18) :8683-8691

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