Franck-Condon transition component distributions in chemical bond formation processes in condensed systems

Modification of Vibrational Parameters of a D∞h-Symmetric Triatomic Molecule in a Laser Plasma

“…In this section, we present the results of calculation of the vibrational parameters of CO 2 and CS 2 molecules modified by the laser radiation (1). We assume that these molecules are composed of the most abundant isotopes, 12 C, 16 O and 32 S. Both of the molecules belong to the same symmetry group, D ∞h , and we assume that they are in the same ground electronic state, X 1 Σ g . The ionization potentials, I p , bond lengths, l e , isotropic static electric dipole polarizabilities, ᾱ = 1 3 Sp α, and the normal mode frequencies of these molecules are given in Table 1.…”

“…The derivatives of the polarizability tensor with respect to normal coordinates in the equilibrium geometry were obtained by five-point numerical differentiation with the same step, 0.005 Å, for all the normal coordinates. The mutual position of nuclei in the deformed molecule at the given normal coordinate positions was defined according to Equations (11) and (12). The polarizability tensor of the deformed molecule was calculated using the CCSD(T) method which proved its efficiency in calculation of static [24] and dynamic [25] polarizabilities of simple molecules.…”

“…Hence, the equilibrium positions of the normal coordinates in Equation ( 5), according to Equation (12), are…”

“…In particular, Ref. [12] considers the solvent-modified FCFs in diatomics. The authors of [13] calculated the molecular spectra of metal-based tetrapyrrole derivatives in pigments.…”