Vibrational spectra of molecular ions isolated in solid neon.: XV.: Infrared spectroscopic evidence for NeHF+ and HFFH+

被引:14
作者
Lugez, CL [1 ]
Jacox, ME
Johnson, RD
机构
[1] NIST, Opt Technol Dr, Gaithersburg, MD 20899 USA
[2] NIST, Phys & Chem Properties Div, Gaithersburg, MD 20899 USA
[3] NIST, US Dept Commerce, Technol Adm, Gaithersburg, MD 20899 USA
关键词
D O I
10.1063/1.478402
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
When a Ne: HF mixture is subjected to Penning ionization and/or photoionization by neon atoms in their first excited states, between 16.6 and 16.85 eV, and the products are rapidly frozen at approximately 5 K, the infrared spectrum of the resulting deposit includes absorptions assigned to NeHF+ and HFFH+. Evidence is presented suggesting that neon-matrix shifts may be anomalously large for protonated molecules which are derived from species with proton affinities near or below 550 kJ/mol. The results of earlier ab initio studies, as well as those of the present experimental and ab initio studies, indicate that the NeHF+ complex is quite strongly bound. The nu(3) absorptions of NeHF+ and NeDF+ and the nu(1) + nu(3) absorption of NeHF+ are tentatively identified. An absorption at 3064.7 cm(-1) has isotopic substitution behavior appropriate for its assignment to HFFH+. Density functional calculations were performed in order to estimate the positions of the harmonic vibrational fundamentals of HFFH+-d(n), and a more elaborate two-dimensional calculation on the HF-stretching potential surface was conducted in an attempt to take into account the large anharmonic contribution. Processes which occur on ultraviolet irradiation of the deposit are considered. (C) 1999 American Institute of Physics. [S0021-9606(99)00711-4].
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页码:5037 / 5046
页数:10
相关论文
共 82 条
[1]   FTIR SPECTRA OF (HF)N SPECIES IN SOLID NEON [J].
ANDREWS, L ;
BONDYBEY, VE ;
ENGLISH, JH .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3452-3457
[2]   ELECTRON-ATTACHMENT TO HALOGENS [J].
AYALA, JA ;
WENTWORTH, WE ;
CHEN, ECM .
JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (07) :768-777
[3]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[4]   PHOTOIONIZATION MASS SPECTROMETRIC STUDY OF F2, HF, AND DF [J].
BERKOWITZ, J ;
CHUPKA, WA ;
GUYON, PM ;
HOLLOWAY, JH ;
SPOHR, R .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (12) :5165-+
[5]  
BERKOWITZ J, 1971, ADV MASS SPECTROM, V5, P112
[6]   HIGH-RESOLUTION DETERMINATION OF THE ELECTRON-AFFINITY OF FLUORINE AND BROMINE USING CROSSED ION AND LASER-BEAMS [J].
BLONDEL, C ;
CACCIANI, P ;
DELSART, C ;
TRAINHAM, R .
PHYSICAL REVIEW A, 1989, 40 (07) :3698-3701
[7]   EXPERIMENTAL AND THEORETICAL-STUDIES OF THE F+H-2 TRANSITION-STATE REGION VIA PHOTOELECTRON-SPECTROSCOPY OF FH2- [J].
BRADFORTH, SE ;
ARNOLD, DW ;
NEUMARK, DM ;
MANOLOPOULOS, DE .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (09) :6345-6359
[8]   Properties and reactivity in groups of the periodic system: Ion-molecule reactions HX+HX(center dot+) (X=F, Cl, Br, I, At) [J].
Burda, JV ;
Hobza, P ;
Zahradnik, R .
JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (06) :1134-1139
[9]   ABSOLUTE DIPOLE OSCILLATOR-STRENGTHS FOR MOLECULAR AND DISSOCIATIVE PHOTO-IONIZATION OF HYDROGEN-FLUORIDE [J].
CARNOVALE, F ;
BRION, CE .
CHEMICAL PHYSICS, 1983, 74 (02) :253-259
[10]   ABSOLUTE OSCILLATOR-STRENGTHS FOR THE PHOTO-ABSORPTION AND PARTIAL PHOTOIONIZATION OF HYDROGEN-FLUORIDE [J].
CARNOVALE, F ;
TSENG, R ;
BRION, CE .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1981, 14 (24) :4771-4785