THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF WATER AND ISOFULMINIC ACID

2009 ◽  
Vol 08 (03) ◽  
pp. 333-345 ◽  
Author(s):  
ABEDIEN ZABARDASTI ◽  
ALI KAKANEJADIFARD ◽  
MARYAM SALEHNASSAJ
Keyword(s):  
Molecular Structure ◽  
Hydrogen Bond ◽  
Ab Initio ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Theoretical Study ◽  
Cooperative Effect ◽  
Topological Parameters ◽  
Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of isofulminic acid with 1–4 molecules of water at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Cooperative effect (CE) is increased with increasing size of studied clusters. Red shifts of H – O stretching frequency for complexes involving HONC as H -donor are predicted. Atom in molecules is used to analyse CE on topological parameters. Effect of molecular structure on hydrogen bond (HB) formation could be deduced from comparison of HONC – H 2 O and HCNO – H 2 O clusters, former system have more stable HB clusters.

THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF AMMONIA AND FULMINIC ACID

2008 ◽  
Vol 07 (02) ◽  
pp. 277-286 ◽  
Author(s):  
ABEDIEN ZABARDASTI ◽  
SAEID AMANI ◽  
MARYAM SALEHNASSAJ ◽  
ALI H. KIANFARD
Keyword(s):  
Ab Initio ◽  
Density Functional Calculations ◽  
Cluster Size ◽  
Density Functional ◽  
Theoretical Study ◽  
Cooperative Effect ◽  
Stabilization Energy ◽  
Topological Parameters ◽  
Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with one, two, three, and four molecules of ammonia along with a 2:2 complex at B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters is calculated and discussed as well. For the studied clusters, the CE is increased with increasing cluster size. Red shifts of H – C stretching frequency for complexes involving HCNO as H -donor are predicted. Atom in molecules is used to analyze the cooperative effect on topological parameters.

Density Functional calculations for some hydrogen-bonded systems. Influence of a dielectric surrounding

1995 ◽  
Vol 73 (5) ◽  
pp. 710-715 ◽  
Author(s):  
Y. Jeanvoine ◽  
F. Bohr ◽  
M.F. Ruiz-López
Keyword(s):  
Experimental Data ◽  
Density Functional Calculations ◽  
Liquid State ◽  
Density Functional ◽  
Cooperative Effect ◽  
Bond Density ◽  
Hydrogen Bonded Systems ◽  
Good Agreement ◽  
Dielectric Environment ◽  
Hydrogen Bonded

We present Density Functional calculations for hydrogen-bonded systems with small, medium, and large association energies, in a vacuum and in a dielectric environment. The results are in reasonably good agreement with accurate ab initio results and available experimental data. They confirm that DFT is very promising for modeling liquid state properties. Keywords: hydrogen bond, Density Functional, cooperative effect, liquid state.

Theoretical Study of Semiconductor Interfaces

1985 ◽  
Vol 63 ◽  
Author(s):  
Chris G. Van De Walle ◽  
Richard M. Martin
Keyword(s):  
Ab Initio ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Reasonable Agreement ◽  
Theoretical Study ◽  
Spin Orbit ◽  
Semiconductor Interfaces ◽  
Self Consistent ◽  
Experimental Values ◽  
Lattice Matched

ABSTRACTWe perform self-consistent density functional calculations on semiconductor heterojunctions, using ab initio nonlocal pseudopotentials, and derive valence band discontinuities for many different lattice matched interfaces. Spin-orbit effects are included a posteriori. A comparison is made with previous calculations, which used empirical pseudopotentials, and with other heterojunction theories. We find reasonable agreement with reported experimental values, and derive some important conclusions about the nature of the lineups.

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