Large anharmonic effects in the infrared spectra of the symmetrical CH3NO2-•(H2O) and CH3CO2-•(H2O) complexes

被引：57

作者：

Myshakin, EM ^{[1
]}

Jordan, KD

Sibert, EL

Johnson, MA

机构：

[1] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA

[2] Univ Pittsburgh, Ctr Mol & Mat Simulat, Pittsburgh, PA 15260 USA

[3] Univ Wisconsin, Dept Chem, Inst Theoret Chem, Madison, WI 53706 USA

[4] Yale Univ, Dept Chem, New Haven, CT 06520 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 19期

关键词：

D O I：

10.1063/1.1616918

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 observed IR spectra of the CH3NO2-.(H2O) and CH3CO2-.(H2O) complexes display sequences of up to seven transitions in the region of the OH stretch fundamentals. This is indicative of strong anharmonic coupling between the OH stretch modes and one or more low-frequency modes. Cubic force fields have been calculated for these two complexes using the MP2 method, and these have been used to calculate the vibrational spectra and to identify the key couplings responsible for the "extra" lines in the observed spectra. In addition, a simple adiabatic model involving the OH stretch and intermolecular rock vibrations is introduced and shown to account in an near quantitative manner for the structure in the OH stretch region of the spectra. (C) 2003 American Institute of Physics.

引用

页码：10138 / 10145

页数：8

共 50 条

[1] Infrared spectra of (CH3)2O and (CH3)2O+ H2O at low temperature
Schriver-Mazzuoli, L
Coanga, JM
Schriver, A
Ehrenfreund, P
VIBRATIONAL SPECTROSCOPY, 2002, 30 (02) : 245 - 257
[2] Infrared photodissociation spectroscopy of D2-tagged CH3CO2-(H2O)0-2 anions
DeVine, Jessalyn A.
Debnath, Sreekanta
Li, Ya-Ke
McCaslin, Laura M.
Schoellkopf, Wieland
Neumark, Daniel M.
Asmis, Knut R.
MOLECULAR PHYSICS, 2020, 118 (11)
[3] Xenon Trioxide Coordination Complexes of Crown Ethers: (CH2CH2O)4XeO3 and Xe(VI) Hydrates, [(CH2CH2O)6(H2O)XeO3]⋅ H2O and [(CH2CH2O)6(H2O)XeO3]2 ⋅ 2H2O ⋅ HF
Marczenko, Katherine M.
Mercier, Helene P. A.
Goettel, James T.
Schrobilgen, Gary J.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2025,
[4] The catalytic effects of H2CO3, CH3COOH, HCOOH and H2O on the addition reaction of CH2OO + H2O → CH2(OH)OOH
Zhang, Tianlei
Lan, Xinguang
Wang, Rui
Roy, Soumendra
Qiao, Zhangyu
Lu, Yousong
Wang, Zhuqing
MOLECULAR PHYSICS, 2018, 116 (14) : 1783 - 1794
[5] Competition between H2O and (H2O)2 reactions with CH2OO/CH3CHOO
Lin, Liang-Chun
Chang, Hung-Tzu
Chang, Chien-Hsun
Chao, Wen
Smith, Mica C.
Chang, Chun-Hung
Lin, Jim Jr-Min
Takahashi, Kaito
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (06) : 4557 - 4568
[6] Crystal Structure of [CH3CH（OH）COO]2Fe（H2O）2·H2O
Liu Ping Hong Mao-ChunFujian Institute of Research on the Structure of Matter
结构化学, 1992, (01) : 44 - 46
[7] Interaction Energy and the Shift in OH Stretch Frequency on Hydrogen Bonding for the H2O→H2O, CH3OH→H2O, and H2O→CH3OH dimers
Campen, Richard Kramer
Kubicki, James D.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2010, 31 (05) : 963 - 972
[8] Investigation of the Phase Equilibria of CO2/CH3OH/H2O and CO2/CH3OH/H2O/H2 Mixtures
Vogel, Kevin
Hocke, Elisabeth
Beisswenger, Lucien
Drochner, Alfons
Etzold, Bastian J. M.
Vogel, Herbert
CHEMICAL ENGINEERING & TECHNOLOGY, 2019, 42 (11) : 2386 - 2392
[9] Infrared spectra of CO2 in H2O:CH3OH:CO2 icy mixtures
Palumbo, ME
Baratta, GA
ASTRONOMY & ASTROPHYSICS, 2000, 361 (01) : 298 - 302
[10] Synthesis, structure, and characterization of hybrid materials:: [Ce(H2O)]2[O2 C(CH2)2CO2]3 and [Sm(H2O)]2[O2C(CH2)2CO2]3 •H2O
Seguatni, A
Fakhfakh, M
Vauley, MJ
Jouini, N
JOURNAL OF SOLID STATE CHEMISTRY, 2004, 177 (10) : 3402 - 3410

← 1 2 3 4 5 →