Gyroscopic modes decoupling method in parametric instability analysis of gyroscopic systems

An ab initio investigation on the ground electronic state of chlorine monoxide and its singly charged cation and anion

“…The excellent agreement provides evidence of the high accuracy of our investigation, which includes the process of extrapolating to the CBS limit with basis sets up to sextuple-zeta quality and contributions of corrections from CV correlation and relativistic effect. Besides, several computational studies also reported equilibrium geometrical parameters of ClO with the CCSD(T) [31,32], MP2 [33], MRCI [34] and B3LYP [35] methods. Among these theoretical literatures, although R e derived from Peterson et al [32], on the CCSD(T)/CBS(TQ5) level with contributions to the total energies due to CV correlation, spin-orbit coupling effect and higher electron correlation beyond the CCSD(T) theory, as well as those obtained by Qian et al [34], on the MRCI/CBS(DTQ) level, were believed to be more trustable than others, our result is closer to experimental values.…”

“…The agreement of R e between Gilles et al, 0.1673(8) nm, and this work is reasonable. In previous theoretical studies, calculations were performed at the MP2 [33], MP4 [39,40] and B3LYP [41] methodologies, as well as on the CCSD(T)/AVQZ [31], CCSD(T)/CBS(TQ5) [32] and MRCI/CBS(DTQ) [34] levels, respectively. As most of these calculations have been done within small-to moderate-size basis sets, our high-level computations are expected to generate more reliable results.…”

“…Geometrical parameters for each state were obtained. A systematical study of structural parameters and molecular constants was performed with the MRCI method by Qi et al [34]. More favorable data were presented by extrapolating results of the AVDZ, AVTZ and AVQZ calculations to the complete basis set (CBS) limit.…”

“…Thereafter, a variety of experimental techniques have been performed to study ClO, including methods of flash photolysis [8][9][10] spectroscopy [11], microwave spectroscopy [12][13][14][15], ultraviolet spectroscopy [16,17], matrix isolation [18], laser magnetic resonance spectroscopy [19], infrared spectroscopy [20,21], multiphoton ionization spectroscopy [22,23], laser-induced fluorescence spectroscopy [24], resonance-enhanced multiphoton ionization [25][26][27] and velocity-map ion-imaging [28][29][30]. Efforts have also been made on the accompanying theoretical analyses [31][32][33][34][35][36].…”

“…Anion-ZEKE-photoelectron spectra of ClO À was recorded by Distelrath and Boesl [38], but no parameter related with the anion was reported, except vibrational frequencies and electron affinity of its corresponding neutral molecule. The method of CISD [39], CEPA [39], MPn [33,39,40], CCSD(T) [31,32], B3LYP [41] and MRCI [34] was also been used to explore the species. All these computations were carried out with small to moderate basis sets, except Peterson et al who utilized correlation-consistent basis set up to Quintuple-zeta quality [32].…”