Fractional bidromy in the vibrational spectrum of HOCl.
نویسندگان
چکیده
We introduce the notion of fractional bidromy which is the combination of fractional monodromy and bidromy, two recent generalizations of Hamiltonian monodromy. We consider the vibrational spectrum of the HOCl molecule which is used as an illustrative example to show the presence of nontrivial fractional bidromy. To our knowledge, this is the first example of a molecular system where such a generalized monodromy is exhibited.
منابع مشابه
A theoretical study of the vibrational energy spectrum of the HOCl/HClO system on an accurate ab initio potential energy surface
A new, global analytical potential energy surface is constructed for the X A8 electronic ground state of HOCl that accurately includes the HClO isomer. The potential is obtained by using accurate ab initio data from a previously published surface @Skokov et al., J. Chem. Phys. 109, 2662 ~1998!#, as well as a significant number of new data for the HClO region of the surface at the same multirefe...
متن کاملAn accurate ab initio HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment
Accurate ab initio multireference configuration interaction ~CI! calculations with large correlation-consistent basis sets are performed for HOCl. After extrapolation to the complete basis set limit, the ab initio data are precisely fit to give a semiglobal three-dimensional potential energy surface to describe HOCl→Cl1OH from high overtone excitation of the OH-stretch. The average absolute dev...
متن کاملThe Prediction of Thermo Physical, Vibrational Spectroscopy, Chemical Reactivity, Biological Properties of Morpholinium Borate, Phosphate, Chloride and Bromide Ionic Liquid: A DFT Study
In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital ...
متن کاملThe Structure and Chemical Bond of FOX-7: The AIM Analysis and Vibrational Normal Modes
FOX-7 (1,1-diamino-2,2-dinitroethylene) recently is expected as a relatively new energetic material with high-performance and low sensitivity. The RHF and MP2 levels and DFT method with B3LYP functional with aug-cc-pVDZ basis set have been used for obtaining equilibrium geometry and Rho function (electron density distribution). By the aid of fundamental physical theorems implemented in the ...
متن کاملDynamic Features of the Highly Excited Vibrational States of the HOCl Non-Integrable System Based on the Dynamic Potential and Lyapunov Exponent Approaches.
In this article the dynamic features of the highly excited vibrational states of the hypochlorous acid (HOCl) non-integrable system are studied using the dynamic potential and Lyapunov exponent approaches. On the condition that the 3:1 resonance between the H-O stretching and H-O-Cl bending modes accompany the 2:1 Fermi resonance between the O-Cl stretching and H-O-Cl bending modes, it is found...
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:
- Physical review letters
دوره 104 11 شماره
صفحات -
تاریخ انتشار 2010