scholarly journals Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F−, Cl−, Br−, Li+, Na+) complexes

1999 ◽  
Vol 110 (24) ◽  
pp. 11806-11813 ◽  
Author(s):  
Martha C. Daza ◽  
J. A. Dobado ◽  
José Molina Molina ◽  
Pedro Salvador ◽  
Miquel Duran ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Energy Surfaces

scholarly journals Vector Correlations in Molecular Photofragmentations

1991 ◽  
Vol 11 (3-4) ◽  
pp. 151-156
Author(s):  
F. J. Comes
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Intermediate State ◽  
Potential Energy Surfaces ◽  
Strong Dependence ◽  
Complete Analysis ◽  
Hydrazoic Acid ◽  
Parent Molecule ◽  
Vector Correlations ◽  
Energy Surfaces

Photofragmentation spectroscopy—the study of “half collisions” with polarized light of subdoppler line width—opens a window to look into the structure of molecules. The energy partitioning among the particular degrees of freedom of the products of the fragmentation reaction is described by the scalar properties, the direction and magnitude of a particular type of motion is described by the vector properties. The measurement of the scalar and vector properties allows a pictorial view of the intermediate state. The forces which make the fragments fly apart or rotate and vibrate can be “seen” from the line shapes. Information on the unstable intermediate state is gained from the stable fragments long after the dissociation of the parent molecule. In particular, information on the “lifetime” of the intermediate on a femtosecond time scale can be obtained.A number of molecules, mainly three and four atomic, have been studied by this technique. Hydrogen peroxide has shown up as a textbook example. A complete analysis was possible including not only correlation of different types of fragment motion but also a correlation of the two coincident particles formed from the same parent molecule. The experimental results are in full agreement with recent calculations of the dynamics of the fragmentation on newly obtained potential energy surfaces. Hydrogen peroxide shows a strong dependence of its potential energy on the dihedral angle in the two electronic states amenable to laser excitation. This experiment further demonstrates that an analysis is also possible if two states are excited simultaneously.Another good example is the fragmentation of hydrazoic acid for which also coincident pair correlation has been treated. Here again the results agree excellently with a qualitative picture which can be drawn from recently calculated ab initio potential energy surfaces. The HN3 example is much more complicated than the former one due to its higher structured upper potential energy surface. Strong rotational excitation is observed in the N2 fragment leaving the NH fragment rotationally cold.The treatment of vector correlations in molecular photofragmentation is a powerful tool for the study of the dynamics of molecular dissociation reactions.

Potential Energy Surface Calculations of Alanine Dipeptide using BVWN Density Functional Approach and 6-311G Basis Set

2009 ◽  
Vol 1219 ◽  
Author(s):  
Jyoti Singh ◽  
Subhash Chandra Singh ◽  
Narsingh Bahadur Singh
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Basis Set ◽  
Reaction Coordinates ◽  
Conformational Properties ◽  
Energy Surfaces ◽  
Polypeptide Chains ◽  
Alanine Dipeptide

AbstractThis work is devoted to a study of the conformational properties of alanine dipeptide. We have studied potential energy surfaces of alanine dipeptide molecule using density functional theoretical approach with 6-311G basis set. For this purpose potential energies of this molecule are calculated as a function of Ramachandran angles φ and ψ, which are important factors for the characterizations of polypeptide chains. These degrees of freedoms φ and ψ are important for the characterization of protein folding systems. Stable conformations, energy barriers and reaction coordinates of this important dipeptide molecule are calculated. Energy required for the transition of one conformation into other are also discussed.

Diatomics-in-molecules potential energy surfaces of (HeH2)+: An extended basis set calculation

1983 ◽  
Vol 76 (2) ◽  
pp. 259-269 ◽  
Author(s):  
F. Schneider ◽  
L. Zülicke ◽  
R. Polák ◽  
J. Vojtík
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Basis Set ◽  
Energy Surfaces ◽  
Extended Basis

Properties of molecular crystals by means of theory

1993 ◽  
Vol 49 (6) ◽  
pp. 881-889 ◽  
Author(s):  
I. Panas
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Phase Structure ◽  
Potential Energy Surfaces ◽  
Molecular Crystals ◽  
Field Method ◽  
Hartree Fock ◽  
Molecular Potential ◽  
Molecular Potential Energy ◽  
Energy Surfaces

A novel quantum-chemical approach to the properties of molecular crystals has recently been developed. This Hartree–Fock-based self-consistent-crystal-field method is outlined and applied to the intramolecular torsion angle in solid hydrogen peroxide, the cold-phase structure of solid dinitrogen and the hot-phase structure of solid acetylene. The potential-energy surfaces are calculated with the assumption of perfectly ordered crystals and coherent molecular potential-energy surfaces are produced. Agreement with experiment is obtained for hydrogen peroxide. It is suggested that discrepancies between calculated and observed structures of N2(s) and C2H2(s) result from static and dynamic disorder, respectively. This interpretation is consistent with the experimentally observed intramolecular-bond shortenings in these two solids. Lattice energies in good agreement with experiment are obtained in all three cases.

Chirality of weakly bound complexes: The potential energy surfaces for the hydrogen-peroxide−noble-gas interactions

2014 ◽  
Vol 141 (13) ◽  
pp. 134309 ◽  
Author(s):  
L. F. Roncaratti ◽  
L. A. Leal ◽  
F. Pirani ◽  
V. Aquilanti ◽  
G. M. e Silva ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Noble Gas ◽  
Weakly Bound ◽  
Weakly Bound Complexes ◽  
Gas Interactions ◽  
Energy Surfaces
Sign in / Sign up

Export Citation Format

Share Document