STRUCTURE AND VIBRATIONAL PROPERTIES OF WATER HYDROGEN HALIDE-COMPLEXES

被引：36

作者：

HANNACHI, Y ^{[1
]}

SILVI, B ^{[1
]}

BOUTEILLER, Y ^{[1
]}

机构：

[1] UNIV PARIS 06,DYNAM INTERACT MOLEC LAB,URP 271,F-75252 PARIS 05,FRANCE

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 04期

关键词：

D O I：

10.1063/1.459813

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：

A series of self-consistent field (SCF) calculations has been carried out on the 1:1 hydrogen bonded complexes of water and hydrogen halide (HF,HCl,HBr,HI) using core pseudopotentials and PS-31G** basis sets. The geometry optimization confirm the C(s) structure predicted by the Legon-Millen rules. Electron density difference (complex superposition of isolated molecules) emphasize the role of polarization effects in this type of hydrogen bond. Finally, the HX frequency shifts with respect to monomeric species, the intensity ratios of the corresponding IR lines and the intermolecular stretching frequencies have been calculated by a variational method which takes into account both coupling and anharmonicity effects. An overall agreement with experimental data is obtained for these spectroscopic properties.

引用

页码：2915 / 2922

页数：8

共 38 条

[1] SPECTRUM AND STRUCTURE OF WATER-RICH WATER HYDRACID COMPLEXES FROM MATRIX-ISOLATION SPECTROSCOPY - EVIDENCE FOR PROTON-TRANSFER [J].

AMIRAND, C ;

MAILLARD, D .

JOURNAL OF MOLECULAR STRUCTURE, 1988, 176 :181-201

[2] HYDROGEN-BONDED COMPLEXES INVOLVING HF AND HCL - THE EFFECTS OF ELECTRON CORRELATION AND ANHARMONICITY [J].

AMOS, RD ;

GAW, JF ;

HANDY, NC ;

SIMANDIRAS, ED ;

SOMASUNDRAM, K .

THEORETICA CHIMICA ACTA, 1987, 71 (01) :41-57

[3] FTIR SPECTRA OF WATER HYDROGEN-FLUORIDE COMPLEXES IN SOLID ARGON - EVIDENCE FOR INVERSION DOUBLING IN THE HF LIBRATIONAL MODES OF H2O--HF [J].

ANDREWS, L ;

JOHNSON, GL .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (08) :3670-3677

[4] IR-SPECTRA OF MATRIX-ISOLATED WATER SPECIES .2. CHARACTERIZATION OF NON-ROTATING MONOMER WATER SPECIES IN AN ARGON MATRIX BY XENON DOPING - MATRIX-ISOLATED SPECTRA OF H2O.HCL AND (CH3)2O.H2O AS MODEL COMPOUNDS FOR WATER DIMER SPECTRA [J].

AYERS, GP ;

PULLIN, ADE .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1976, 32 (10) :1641-1650

[5] ABSORPTION INTENSITIES FOR VIBRATION-ROTATION BANDS AND DIPOLE-MOMENT EXPANSION OF HBR [J].

BERNAGE, P ;

NIAY, P .

JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 1977, 18 (03) :315-325

[6] SPECTROSCOPIC INVESTIGATIONS OF HYDROGEN-BONDING INTERACTIONS IN THE GAS-PHASE .4. THE HETERODIMER H2O...HF - THE OBSERVATION AND ANALYSIS OF ITS MICROWAVE ROTATIONAL SPECTRUM AND THE DETERMINATION OF ITS MOLECULAR-GEOMETRY AND ELECTRIC-DIPOLE MOMENT [J].

BEVAN, JW ;

KISIEL, Z ;

LEGON, AC ;

MILLEN, DJ ;

ROGERS, SC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1980, 372 (1750) :441-451

[7] THEORETICAL VIBRATIONAL STUDY OF THE FX ... O(CH3)2 HYDROGEN-BONDED COMPLEX [J].

BOUTEILLER, Y ;

MIJOULE, C ;

SZCZESNIAK, MM ;

SCHEINER, S .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (08) :4861-4866

[8] EXTENDED GAUSSIAN-TYPE VALENCE BASIS-SETS FOR CALCULATIONS INVOLVING NON-EMPIRICAL CORE PSEUDOPOTENTIALS [J].

BOUTEILLER, Y ;

MIJOULE, C ;

NIZAM, M ;

BARTHELAT, JC ;

DAUDEY, JP ;

PELISSIER, M ;

SILVI, B .

MOLECULAR PHYSICS, 1988, 65 (02) :295-312

[9] THEORETICAL VIBRATIONAL INVESTIGATION OF HYDROGEN-BONDED COMPLEXES - APPLICATION TO CLH..NH3, CLH..NH2CH3, AND BRH..NH3 [J].

BOUTEILLER, Y ;

MIJOULE, C ;

KARPFEN, A ;

LISCHKA, H ;

SCHUSTER, P .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (17) :4464-4466

[10] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

← 1 2 3 4 →