Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule

Abstract

An ab initio calculations on the ground and low-lying excited states (X

Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

“…From Table 4, it can be seen that the transitions (2)1/2-X 2 Σ + 1/2 and (1)3/2-X 2 Σ + 1/2 have the maximum FC factors 0.981740 and 0.976493 for 0-0 vibrational transition, which is due to the similar equilibrium internuclear distances of the upper and lower states. The FC factors are in good accordance with the experimental value 0.96814 in A 2 Π-X 2 Σ + transition, [39] while differ from the values (0.930 and 0.928, respectively) in the recent theoretical literature. [10] For diagonal 1-1 and 2-2 vibrational transitions, similar to those calculated in the previous work (0.792 and 0.798, respectively), [10] the FC factors are computed to be 0.789 and 0.818, respectively.…”

“…These phenomena in molecules have attracted much research interest in the previous investigations. [38][39][40] Figure 3 only shows the R-dependent SO matrix elements of five interaction systems including B 2 Σ + -A 2 Π, B 2 Σ + -C 2 Π, 3 2 Σ + -C 2 Π, A 2 Π-1 4 Σ + , and C 2 Π-1 4 Σ + for the MgCl. The SO matrix elements have the largest values 298 cm −1 for the B 2 Σ + -C 2 Π system after the avoided crossing point of 083101-4 the B 2 Σ + and 3 2 Σ + states, indicating the strong interaction between the B 2 Σ + and C 2 Π state.…”

Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound*

“…On account of this kind of characteristics, practical applications could be expired such as light emitting diodes, fluorescence sensors, molecular switches, cell imaging, and so forth. [31][32][33][34][35][36][37][38][39][40][41][42][43][44] To be specific, energy gap between Franck-Condon excited state and relaxed excited state furnishes the driving force for transformation of proton. In turn, the slope of these two states resolves relative kinetics.…”

“…As mentioned above, in consideration of the distinction of double fluorescence peaks, the large Stokes shift could be demonstrated. [31][32][33][34][35][36][37][38][39][40][41][42][43][44] In other words, observation of a nearly mirror symmetry between absorption and fluorescence spectra illustrates the nuclear configuration of the molecule and its surrounding medium remains close to that of S 0 state over excited state lifetime, [31][32][33][34][35][36][37][38][39][40][41][42][43][44] while the effects of ESIPT on Franck-Condon factors are enough to destroy this kind of mirror symmetry.…”

“…Even though relevant ESIPT phenomenon of DMP-HBT-py molecule could be inferred in experimental manner, [45] as far as we know, experiments could only reveal the indirect information. [31][32][33][34][35][36][37][38][39][40][41][42][43][44] Given current theoretical investigations could provide direct and detailed photo-induced behaviors and excited state dynamical process, [31][32][33][34][35][36][37][38][39][40][41][42][43][44] in this work, we use DFT and TDDFT methods to explore fundamental aspects about different electronic states and interrelated structures. As displayed in Fig.…”