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Vibrational spectroscopy of H2, N2, CO and NO adsorbed on H, Li, Na, K-exchanged ferrierite

✍ Scribed by S Bordiga; G Turnes Palomino; C Pazè; A Zecchina

Book ID
104431858
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
570 KB
Volume
34
Category
Article
ISSN
1387-1811

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Calculation of the fundamental vibrational frequencies and intensities of H2, D2, and N2 in the presence of Li+ or Na+
✍ David M. Bishop; Slawomir M. Cybulski 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 450 KB

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