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Geometry and harmonic frequency of N2 with coupled cluster methods that include connected quadruple excitations

✍ Scribed by Stanisław A. Kucharski; John D. Watts; Rodney J. Bartlett

Book ID
108312782
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
80 KB
Volume
302
Category
Article
ISSN
0009-2614

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Harmonic vibrational frequencies and geometry of NO2 and NO2− by the multireference coupled-cluster method
✍ Uzi Kaldor 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 302 KB

The coupled-cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and harmonic vibrational frequencies of NOr and NO?. Good agreement with experimental spectroscopic constants is obtained. The harmonic frequencies of the radical are considerabl