Theoretical study of negative molecular ions.
نویسنده
چکیده
Although this review provides references to tabulations of molecular electron affinities, primarily it focuses on explaining why theory plays an important role in understanding the behavior of anions, explaining the challenges that anions pose to theory, making connections between the theories used to compute electron affinities and the potentials (e.g., charge-dipole, charge-quadrupole, valence attraction and exchange repulsion, dispersion, and polarization) that govern the electron-molecule interaction, and discussing how species with negative electron affinities may possess metastable anion states and how such states should be treated. In addition to references to published literature, many links are given to websites of practicing theoretical chemists who study molecular anions; these links (which appear in boldface) offer the reader a broad avenue to access much more information about molecular anions than can be covered in a review or even through conventional literature sources.
منابع مشابه
POSITIVE AND NEGATIVE ION MASS SPECTRA OF RING - SUBSTITUTED NITROBENZENES
The 70 ev positive and negative ion mass spectra of ring-substituted nitrobenzenes were studied. The influence of the substituent group on the fragmentation modes of the molecular ions is discussed. The effect of pressure in the formation of negative ions was also studied. As expected, the ratio of fragment ions to negative molecular ions decreased with increasing pressure in ion source.
متن کاملSynthesis, Characterization and Theoretical Studies of a New Macroacyclic Schiff-Base Ligand Containing Piperazine Moiety and Related Mn(II), Cu(II), Ni(II) and Cd(II) Complexes
Four new [NiH2L](ClO4)2 (1), [CuH2L](ClO4)2 (2), [MnH2L](ClO4)2 (3) and [CdH2L](ClO4)2 (4), complexes were prepared by the reaction of a new Schiff base ligand and Cu(II), Ni(II), Mn (II) and Zn (II) metal ions in equemolar ratios. The ligand, H2L was synthesized by reaction of 1, 4- bis (2- formylphenyl) piperazine and ethanol amine and characterized with IR and 1H,13C NMR spectroscopy. All co...
متن کاملTheoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
Molecular dynamics (MD) simulation and Density functional theory (DFT) methods were applied to the two thiocarbohydrazides derivatives (T1 and T2) as corrosion inhibitors for carbon steel in aqueous phase. Experimental results have shown that the corrosion rate follows the below order: T1>T2. Quantum chemical parameters such as hardness (η), electrophilicity (ω),polarizability (α), dipole momen...
متن کاملPreparation and Study of Molecular Structure of Copper Ions Doped in a Silica Xerogel Matrix
The silica xerogel is prepared using copper source; 0.02 mol of Cu(NO3)2.3H2O that has been added to 1 mol TEOS (tetraethyl orthosilicate). The Copper ions are doped to silica matrix by the sol gel method and determination of total molar ratio of components with a reported molar ratio of H2O /TEOS(R) = 6.2. In this method, the acidity the of reaction (pH) depends on the catalyst type in the hyd...
متن کاملRemoval of Ni (II) ions from Aqueous Solutions Using Origanum majorana-Capped Silver NanoParticles Synthesis Eequilibrium
The applicability of Origanum majorana-Capped Silver nanoparticles synthesis for removing Ni (II) ions from aqueous solutions has been reported. This novel material was characterized by different techniques such as FT-IR, XRD and SEM. The influence of nanoparticle dosage, pH of the sample solution, individual ions concentration, temperature, contact time between the sample and the adsorbent wer...
متن کاملDensity functional theory study of the structural properties of cis-trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP)
In present study, the density functional theory (DFT-B3LYP) method with SVP basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2H-tetrazolato-N2) tetraammine cobalt (III) perchlorate (BNCP) as powerful explosives at 298.15 K temperature and 1 atmosphere pressure. And also, Natural Bond Orbital (NBO) population analysis an...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Annual review of physical chemistry
دوره 62 شماره
صفحات -
تاریخ انتشار 2011