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Semiempirical calculations of ground state properties and rotational barriers in conjugated ethylenes

✍ Scribed by Roman Osman; Alex Zunger; Youval Shvo


Publisher
Elsevier Science
Year
1978
Tongue
French
Weight
617 KB
Volume
34
Category
Article
ISSN
0040-4020

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Calculation of the absolute infrared int
✍ Frank P. Billingsley II πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 623 KB

The absolute infrared infensities of the O-I, O-2 and 1-2 vibration-rotation bands in the ' Z'gound state have been calculated from fust principles. The dipole moment function for NO+wns determined in the region of the equilibrium internuclmr separation by an accurate multi-configuration self-consis