Article ID Journal Published Year Pages File Type
5374542 Chemical Physics 2012 10 Pages PDF
Abstract
► Halon 1113, potential ozone depleting gas, vibrational eigenstates and intensity. ► FT-IR experimental and theoretical study of chlorotrifluoroethene. ► Ab initio calculations at MP2 and CCSD(T) levels with cc-pVTZ and ANO basis sets. ► Equilibrium geometry and harmonic force field. ► Full CCSD(T) and hybrid anharmonic force fields.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Quantum-chemical ab initio investigation of the vibrational spectrum of halon 1113 and its anharmonic force field: A joint experimental and computational approach
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