Analytical potential energy functions and spectroscopic properties for the ground and low-lying excited states of KRb

Coumarin-Based Fluorescent Probes for Dual Recognition of Copper(II) and Iron(III) Ions and Their Application in Bio-Imaging

“…5 × 10 −5 mol/L, based on 3 × σ/ k (where σ is the standard deviation of the blank solution and k is the slope of the calibration plot obtained from spectra data in Figures 2,5,S6). These values are similar to values reported in the literature for other Cu 2+ /Fe 3+ probes [28,30]. …”

Ab initio multi-reference perturbation theory calculations of the ground and low-lying electronic states of the KRb molecule

“…In contrast to the automatic PEC scanning, which is less time consuming, but often leads to a divergence of solution at a large distance from the starting point, the point-by-point calculations allow to get the convergence of the solution at the CASSCF level of theory at each point under consideration, as well as to avoid ''jumps" of energy and PEC's breaks. A lack of convergence at using the automatic PEC's scanning can lead to the errors in the calculations of PEC's shape [41] (see below). Outside the specified range (2.50-3.00, 6.00-15.00 and 15.00-20.00 Å) the calculations were performed with the steps of 15 000 20 000 K(4s)+Rb(5s) K(4s)+Rb(5p) K(4p)+Rb(5s)…”

“…The diatomic polar molecule KRb is a typical example of the above-mentioned systems. The electronic states of 39 K 85 Rb (the most abundant isopotomer, 67.3%) and others stable isopotomers of the KRb molecule ( 39 K 87 Rb, 26.0%, 41 K 85 Rb, 4.9%, 41 K 87 Rb, 1.9%) were studied experimentally in [1][2][3][4] and theoretically in [5,[30][31][32][33][34][35][36][37][38][39][40][41][42][43][44]. The investigation of the ground state X 1 R + was performed by Ross et al [6], Amiot and Vergès [9], Stwalley [20], Wang et al [22] and Pashov et al [13] by employing high-resolution spectra of laser-induced fluorescence yielding the highly accurate PEC.…”

“…Ab initio calculations of the KRb electronic states are traditionally [30][31][32][33][34]40,41,43] performed in the multi-configuration CASSCF/MRCI (Complete Active Space Self-Consistent Field/Multi-Reference Configuration Interaction) approximation. Such an approach in the case of a multi-configuration problem allows one considering both static part of correlation energy (at the CASSCF level of theory) and its dynamic component (at the MRCI level of theory).…”

“…Note that both levels of theory, which are consistently applied here, are based on a variational principle. The common feature of calculations [32,33,41] is the sufficiently successful reproduction of the experimental value of the equilibrium internuclear distance R e equal to 4.06770 Å [13] of the ground electronic state X 1 R + , namely 4.055 [32], 4.09 [33] and 4.095 Å [41]. At the same time these calculations yield significantly lower values of the ground state dissociation energy D e , namely 4110 [32], 4113 [33] and 4128.8 cm À1 [41] if compared with the experimental value 4217.815 cm À1 [13].…”