Dipole polarizability surfaces of ammonia
1990; Elsevier BV; Volume: 144; Issue: 3 Linguagem: Inglês
10.1016/0301-0104(90)80099-j
ISSN1873-4421
AutoresV. Špirko, Hans Jørgen Aa. Jensen, Poul Jørgensen,
Tópico(s)Spectroscopy and Quantum Chemical Studies
ResumoFull-dimensional dipole polarizability surfaces of NH3 are determined by means of the multiconfiguration linear response approach. On the basis of the polarizability functions and using the nonrigid invertor Hamiltonian approximation, effective rovibrational mean polarizability and anisotropy constants are evaluated for the D3h ammonia isotopomers. The calculations have revealed their strong inversional, mass and frequency dependence. A nearly quantitative reproduction of the 514.5 nm (off-resonance) Raman spectrum of 14NH3 by theory indicates that the polarizability functions are good approximants to the genuine experimental functions.
Referência(s)