The equilibrium geometry of cis-1-chloro-2-fluoroethylene has been evaluated using two different ab initio methods: the coupled-cluster (CC) approach and Moller-Plesset perturbation theory. Accurate predictions have been obtained. Using both methods, the dipole moment has been estimated numerically as energy derivative with respect to an applied electric field at zero field strength. The experimental dipole moment of cis-1-chloro-2- fluoroethylene has been determined by observing the Stark spectrum of the J = 40,4 ← 31,3 and J = 41,3 ← 40,4 transitions. The spectrum profile has been fitted to a model function computed as a sum of Lorentzian profiles over the hyperfine-Stark components, whose frequencies have been derived by diagonalizing the full rotational-quadrupole-Stark Hamiltonian matrix for each value of the applied electric field. Very good agreement between experimental and theoretical dipole moment has been obtained.
Gambi A., Cazzoli G., Dore L., Mazzavillani A., Puzzarini C., Palmieri P., et al. (2000). Theoretical molecular structure and experimental dipole moment of cis-1- chloro-2-fluoroethylene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2(8), 1639-1643 [10.1039/a910297n].
Theoretical molecular structure and experimental dipole moment of cis-1- chloro-2-fluoroethylene
Cazzoli G.;Dore L.;Puzzarini C.;Palmieri P.;
2000
Abstract
The equilibrium geometry of cis-1-chloro-2-fluoroethylene has been evaluated using two different ab initio methods: the coupled-cluster (CC) approach and Moller-Plesset perturbation theory. Accurate predictions have been obtained. Using both methods, the dipole moment has been estimated numerically as energy derivative with respect to an applied electric field at zero field strength. The experimental dipole moment of cis-1-chloro-2- fluoroethylene has been determined by observing the Stark spectrum of the J = 40,4 ← 31,3 and J = 41,3 ← 40,4 transitions. The spectrum profile has been fitted to a model function computed as a sum of Lorentzian profiles over the hyperfine-Stark components, whose frequencies have been derived by diagonalizing the full rotational-quadrupole-Stark Hamiltonian matrix for each value of the applied electric field. Very good agreement between experimental and theoretical dipole moment has been obtained.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
