3 Classical and Semiclassical Studies of the Hydrogen Molecule
نویسنده
چکیده
The hydrogen molecule contains the basic ingredients to understand the chemical bond, i.e, a pair of electrons. We show a step to understand The Correspondence Principle for chaotic system in the Chemical World. The hydrogen molecule is studied classically as an extension of the helium atom. Several types of orbits were found for two-fixedcenters system (hydrogen molecule) starting from some known orbits for one-fixed center one (helium atom), e.g., one dimension orbits as pendulum and axial and also Bohr and Langmuir’s orbits [11, 12]. The classical stability and the single quantization of some onedimensional periodic orbits are shown. These orbits are used to make a global quantization of that molecular chaotic system. We discuss the importance of those periodic orbits in the comprehension of the nature of chemical bond. PACS numbers: 31.10.+z 03.20.+i 05.45.+b 31.25.-v
منابع مشابه
Studies of Hydrogen Bonding Effects on DiPalmitoyl Phosphatidyl Etanolamine (DPPE) by theoretical Methods
Hydrogen bonding of DPPE with water that surrounded of membrane, plays an important role in permeability ofmembrane that we were presented this matter with analysis of bond angles and torsion angles before and after ofadded water molecules.Interaction with water molecules causes some changes in the geometry of DPPE which were explained bythe contribution of zwitterionic form of DPPE molecule, a...
متن کاملSurvey of classical density functionals for modelling hydrogen physisorption at 77K.
This work surveys techniques based on classical density functionals for modeling the quantum dispersion of physisorbed hydrogen at 77K. Two such techniques are examined in detail. The first is based on the "open ring approximation" (ORA) of Broukhno et al., and it is compared with a technique based on the semiclassical approximation of Feynman and Hibbs (FH). For both techniques, a standard cla...
متن کاملAb Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2)
The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...
متن کاملUnderstanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory
The present paper aims to investigate the role of open metal site metal-organic frameworks (MOFs) on hydrogen adsorptivity using periodic boundary condition (PBC) density functional theory (DFT). Hence, MIL-47-M (M = V and Fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. Four different chemical sites were identified in every cluster sect...
متن کاملHydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs
The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...
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:
دوره شماره
صفحات -
تاریخ انتشار 2008