Density functional study of carbonic acid clusters
نویسندگان
چکیده
منابع مشابه
Density functional study of carbonic acid clusters
Density functional calculations on carbonic acid H2CO3 are extended to clusters of up to five such units. The most stable forms are the linear, hydrogen-bonded analogs of the dimer with anti–anti orientation. We calculate structures and vibration frequencies, as well as the energy required to bend and stretch the linear isomers. Linear chains of up to ;20 units should be favored over ring struc...
متن کاملA Density Functional Theory Study of Structure of Phosphonic Acid
The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
متن کاملDensity Functional Study on Stability and Structural Properties of Cu n clusters
In this research DFT/B3LYP method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of Cun (n=3–10) clusters for clarifying the effect of sizeon the properties. Through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunct...
متن کاملDensity functional study of two-dimensional He clusters
Binding energies and density profiles of two-dimensional systems of liquid He with different geometries are studied by means of a zero-range density functional adjusted to reproduce the line tension obtained in a previous diffusion Monte Carlo calculation DMC=0.121 K/Å . It is shown that this density functional provides accurate results for the binding energy of large clusters with a reasonable...
متن کاملDensity functional theory study of small vanadium oxide clusters.
Density functional theory is employed to study structure and stability of small neutral vanadium oxide clusters in the gas phase. BPW91/LANL2DZ level of theory is used to obtain structures of VOy (y=1-5), V2Oy (y=2-7), V3Oy (y=4-9), and V4Oy (y=7-12) clusters. Enthalpies of growth and fragmentation reactions of the lowest energy isomers of vanadium oxide molecules are also obtained to study the...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2000
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.481229