Biomaterial Database

HOCl Ro-vibrational bound-state calculations for nonzero total angular momentum. 2006

Hong Zhang, and Sean C Smith, and Shinkoh Nanbu, and Hiroki Nakamura

Centre for Computational Molecular Science, Chemistry Building (#68), The University of Queensland, Qld 4072, Brisbane, Australia.

The Lanczos homogeneous filter diagonalization method has been employed to compute the HOCl ro-vibrational states for a range of total angular momenta (J = 0, 1, 5, 10, 11, 20, 30) on a newly developed ab initio potential energy surface by Nanbu et al. (J. Theor. Comput. Chem. 2002, 1, 263). For such computationally challenging calculations, a parallel computing strategy has been incorporated into our method to perform the matrix-vector multiplications. For the computed low bound states, a spectroscopic assignment has been made and the widely used approximate adiabatic rotation method has been tested for the broad range of total angular momenta for this deep-well system. Comparison of experimental results with exact quantum mechanical calculations for the selected far-infrared transitions involving the range of total angular momenta has been made possible for the first time.

UI	MeSH Term	Description	Entries
D006997	Hypochlorous Acid	An oxyacid of chlorine (HClO) containing monovalent chlorine that acts as an oxidizing or reducing agent.	Hypochlorite,Hypochlorous Acids
D011789	Quantum Theory	The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E	Quantum Theories,Theories, Quantum,Theory, Quantum
D003198	Computer Simulation	Computer-based representation of physical systems and phenomena such as chemical processes.	Computational Modeling,Computational Modelling,Computer Models,In silico Modeling,In silico Models,In silico Simulation,Models, Computer,Computerized Models,Computer Model,Computer Simulations,Computerized Model,In silico Model,Model, Computer,Model, Computerized,Model, In silico,Modeling, Computational,Modeling, In silico,Modelling, Computational,Simulation, Computer,Simulation, In silico,Simulations, Computer
D013499	Surface Properties	Characteristics or attributes of the outer boundaries of objects, including molecules.	Properties, Surface,Property, Surface,Surface Property
D014732	Vibration	A continuing periodic change in displacement with respect to a fixed reference. (McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed)	Vibrations