Hydrogen-bonding between the hydrogen peroxide molecule and the hydroperoxy radical (H2O2-HO2):: the global minimum

被引：12

作者：

Alikhani, ME

Barone, V

机构：

[1] Univ Naples Federico II, Dept Chem, I-80126 Naples, Italy

[2] Univ Paris 06, Lab Dynam Interact & React, UMR 7075, F-75252 Paris 05, France

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 391卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.05.005

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：

Spectroscopic properties of H2O2-HO2 have been re-investigated by post Hartree-Fock methods including anharmonic vibrational effects through a second order perturbative approach. The results have been compared to recent experimental data. The very low barrier height computed for the conversion of the five-membered complex into its more stable six-membered counterpart (27 cm(-1)) explains why only the six-membered hydrogen-bonded complex is observed in argon matrices. The calculated anharnionic frequencies of the latter complex are in excellent agreement with experimental data. (C) 2004 Published by Elsevier B.V.

引用

页码：134 / 137

页数：4

共 25 条

[1] Electronic basis of improper hydrogen bonding: A subtle balance of hyperconjugation and rehybridization
Alabugin, IV
Manoharan, M
Peabody, S
Weinhold, F
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (19) : 5973 - 5987
[2] Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation
Barone, V
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (07) : 3059 - 3065
[3] Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: The case of azabenzenes
Barone, V
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (18) : 4146 - 4150
[4] Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil
Barone, V
Festa, G
Grandi, A
Rega, N
Sanna, N
[J]. CHEMICAL PHYSICS LETTERS, 2004, 388 (4-6) : 279 - 283
[5] Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan
Barone, V
[J]. CHEMICAL PHYSICS LETTERS, 2004, 383 (5-6) : 528 - 532
[6] CHARACTERIZATION OF THE POTENTIAL-ENERGY SURFACE OF THE HO2 MOLECULAR-SYSTEM BY A DENSITY-FUNCTIONAL APPROACH
BARONE, V
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (12) : 10666 - 10676
[7] BARONE V, UNPUB J CHEM PHYS
[8] A SYSTEMATIC STUDY OF MOLECULAR VIBRATIONAL ANHARMONICITY AND VIBRATION-ROTATION INTERACTION BY SELF-CONSISTENT-FIELD HIGHER-DERIVATIVE METHODS - ASYMMETRIC-TOP MOLECULES
CLABO, DA
ALLEN, WD
REMINGTON, RB
YAMAGUCHI, Y
SCHAEFER, HF
[J]. CHEMICAL PHYSICS, 1988, 123 (02) : 187 - 239
[9] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F
CLARK, T
CHANDRASEKHAR, J
SPITZNAGEL, GW
SCHLEYER, PV
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) : 294 - 301
[10] The peroxy radical ammonia complex. A matrix isolation study
Engdahl, A
Nelander, B
[J]. CHEMICAL PHYSICS, 1999, 249 (2-3) : 215 - 221

← 1 2 3 →