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Discrete variable representation method applied to the determination of rotation‐vibration bound states of NO 2
Author(s) -
Vilanove H.,
Jacon M.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:2<199::aid-qua8>3.0.co;2-r
Subject(s) - lanczos resampling , hamiltonian (control theory) , rotational–vibrational spectroscopy , discrete variable , lanczos algorithm , hermitian matrix , matrix representation , representation (politics) , vibration , basis (linear algebra) , physics , hamiltonian matrix , quantum mechanics , wave function , classical mechanics , mathematics , eigenvalues and eigenvectors , excited state , symmetric matrix , geometry , politics , political science , law , mathematical optimization , group (periodic table)
The discrete variable representation method is applied to the determination of the rotation‐vibration energy levels of the fundamental electronic state of NO 2 . The Hamiltonian is expressed in Johnson hyperspherical coordinates and developed on a DVR basis for each internal coordinate, while parity‐adapted linear combinations of Wigner functions are used to describe the rotational motion. The diagonalization of the Hamiltonian matrix is performed using the Lanczos algorithm for large symmetric and Hermitian matrices. Results for rovibrational states up to J = 11 for the first five vibrational energy levels are presented. © 1997 John Wiley & Sons, Inc.