Collision-induced first overtone band of gaseous hydrogen from first principles.

摘要: In previous work [Phys. Rev. A 40, 6931 (1989)] the interaction-induced dipole moments of H[sub 2] pairs have been obtained by treating complex two molecules like one molecule in self-consistent-field and size-consistent, coupled-electron pair approximations; from this surface, binary collision-induced absorption spectra also computed for rototranslational fundamental band. present work, radial transition matrix elements induced components are first overtone band at 1.2 [mu]m. Two cases here considered: [ital v][sub 1]=0[r arrow]0, 2]=0[r arrow]2 ( single'' vibrational transition) 1]=0[minus][gt]1, arrow]1 double'' transition), where i]] quantum numbers interacting ([ital i]=1 or 2). The dependence these on most important initial final rotational] states j]=0,. . .,3) is evaluated. From results, spectral profiles molecular hydrogen infrared 1.2-[mu]m (the overtone) obtained. calculations based a proven isotropic potential model which we extended to accountmore » effects excitations. comparison computated with measurements available temperatures 24 300 K shows agreement within estimated uncertainties best ([approx]10%). This fact suggests that theory capable predicting reliably no exist, an accuracy compares favorably good laboratory measurements.« less