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Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer: Comparison of Different Vibrational Approaches

โœ Scribed by Kjaergaard, Henrik G.; Garden, Anna L.; Chaban, Galina M.; Gerber, R. Benny; Matthews, Devin A.; Stanton, John F.


Book ID
118131397
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
129 KB
Volume
112
Category
Article
ISSN
1089-5639

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Self-consistent-field (SCF) and second-order MDller-Plesset (MP2) calculations, using large basis sets, have been carried out for the system X2...Y+, with X= H, D, and N and Y =Li and Na. In particular, the fundamental vibrational frequency shifts and intensities induced in the diatomic by the catio