Can the four-coordinated, penta-valent oxygen in hydroxide water clusters be detected through experimental vibrational spectroscopy?
نویسندگان
چکیده
In this study, we construct the hydroxide water cluster, OH-(H2O)6, that (a) could support a stable hydroxide ion with a four-coordinated (pentavalent) hydroxide oxygen and (b) displays hydroxide ion migration. We study the energetic stability and dynamical evolution of the system at different internal temperatures and analyze the corresponding "dynamically averaged" vibrational density of states to discuss the conditions under which the pentavalent oxygen may be observed using vibrational action spectroscopy. We also provide an alternate hydroxide migration mechanism.
منابع مشابه
Investigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption
In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...
متن کاملInvestigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption
In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...
متن کاملNew Method of Synthesis of Stable Zero Valent Iron Nanoparticles (Nzvi) by Chelating Agent Diethylene Triamine Penta Acetic Acid (DTPA) and Removal of Radioactive Uranium From Ground Water by using Iron Nanoparticle
Nowdays, iron nanoparticles due to their unique characteristics are used in all of sciences and technology. These nano particles due to their electrical, magnetic, optical and catalytic properties and having high area and activity that is promped by their small size and most importantly many scientists from the entire world are interested in th...
متن کاملDehydrogenation of methanol by vanadium oxide and hydroxide cluster cations in the gas phase.
Bare vanadium oxide and hydroxide cluster cations, V(m)O(n)+ and V(m)O(n-1) (OH)+ (m = 1-4, n = 1-10), generated by electrospray ionization, were investigated with respect to their reactivity toward methanol using mass spectrometric techniques. Several reaction channels were observed, such as abstraction of a hydrogen atom, a methyl radical, or a hydroxymethyl radical, elimination of methane, a...
متن کاملElectronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration.
Electronic and vibrational gas phase spectra of 1-methylthymine (1MT) and 1-methyluracil (1MU) and their clusters with water are presented. Mass selective IR/UV double resonance spectra confirm the formation of pyrimidine-water clusters and are compared to calculated vibrational spectra obtained from ab initio calculations. In contrast to Y. He, C. Wu, W. Kong; J. Phys. Chem. A, 2004, 108, 94 w...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The journal of physical chemistry. A
دوره 111 22 شماره
صفحات -
تاریخ انتشار 2007