VIBRATION-ROTATIONAL ENERGIES AND INTENSITIES FOR THE HNSi AND DNSi MOLECULES

TL;DRAbstract

Using the density functional method, [A. St-Amant and D.R. Salahub, Chem. Phys. Letters 169, 387-392 (1990)], 104 points on the potential energy surface were calculated for the ground electronic state of the HNSi molecule. An analytical function was fitted through these points and relatively large stretch-bend interactions were obtained in the fitted function. The analytical potential function was used with the Morse Oscillator Rigid Bender Internal Dynamics Hamiltonian [p. Jensen, J. Mol.Spectrosc. 128, 478-501 (1988); J. Chem. Soc., Faraday Trans., 84, 1315-1340 (1988)] in a variational calculation of the vibration- rotational levels of the HNSi and DNSi molecules. We obtained ($v_{i}$ in units of $cm^{-1}$) [FIGURE] $r_{NH} = 1.009$ {\\AA}, $r_{NSi} = 1.565$\\AA \\\\ \\\\ Vibrational transition moments and vibrationally averaged dipole moments were calculated using the dipole moment functions obtained from fits to dipole moment data calculated by the density functional metod ($\\mu_

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