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Time‐independent and time‐dependent methods for the calculation of the vibrational spectra: H 2 CN as example
Author(s) -
Carbonniere Philippe,
Pouchan Claude
Publication year - 2009
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/qua.22107
Subject(s) - anharmonicity , spectral line , convergence (economics) , chemistry , range (aeronautics) , representation (politics) , yield (engineering) , atomic physics , physics , computational chemistry , quantum mechanics , materials science , thermodynamics , politics , political science , law , economics , composite material , economic growth
Computed anharmonic transitions and intensities of H 2 CN are reported in a spectral range ranging from 900 to 2,900 cm −1 . Four vibrational treatments were considered from a B3LYP/6‐31+G(d,p) potential electronic surface: The second order perturbational method, the full configuration interaction, the discrete variable representation method and the vibrational analysis arising from a molecular dynamics trajectory. The four approaches yield basically the same results since the convergence of the values is achieved by about 15–20 cm −1 . © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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