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Discrete variable representation method applied to the determination of rotation-vibration bound states of NO2

✍ Scribed by H. Vilanove; M. Jacon

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 166 KB
Volume: 62
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)62:2<199::aid-qua8>3.0.co;2-r

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✦ Synopsis

The discrete variable representation method is applied to the determination of the rotation᎐vibration energy levels of the fundamental electronic state of NO . The 2 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 s 11 for the first five vibrational energy levels are presented.

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