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Ab Initio Calculations on Fluoroethanes: Geometries, Dipole Moments, Vibrational Frequencies, and Infrared Intensities

✍ Scribed by Papasavva, Stella; Illinger, Karl H.; Kenny, Jonathan E.


Book ID
121347904
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
497 KB
Volume
100
Category
Article
ISSN
0022-3654

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Ab initio vibrational transition dipole
✍ Hsiuchin C. Hsieh; Walter C. Ermler πŸ“‚ Article πŸ“… 1988 πŸ› John Wiley and Sons 🌐 English βš– 1021 KB

Vibrational transition dipole moments and absorption band intensities for the ground state of formaldehyde, including the deuterated isotopic forms, are calculated. The analysis is based on ab initio SCF and CI potential energy and dipole moment surfaces. The formalism derives from second-order pert