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Ab initio calculations in vibrational spectroscopy

โœ Scribed by J.R. Durig; Aiying Wang


Book ID
107806987
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
330 KB
Volume
294
Category
Article
ISSN
0022-2860

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The development of effective theoretical approaches for analytic evaluation of first, second, and third derivatives of molecular properties, in particular energy, dipole moment, and polarizability, has contributed to increased accuracy of ab initio methods in predicting vibrational spectral paramete