We report a series of quantum-chemical calculations for the ground and some of the low-lying excited states of an isolated LiYb molecule by the spin-orbit multistate complete active space second-order perturbation theory (SO-MS-CASPT2). Potential energy curves, spectroscopic constants, and transition dipole moments (TDMs) at both spin-free and spin-orbit levels are obtained. Large spin-orbit ef...

One of the most successful applications of atomic force microscopy (AFM) in biology involves monitoring the effect of force on single biological molecules, often referred to as force spectroscopy. Such studies generally entail the application of pulling forces of different magnitudes and velocities upon individual molecules to resolve individualistic unfolding/separation pathways and the quanti...

InP optical constants between 0.75 and 5.0 eV determined by variable-angle spectroscopic ellipsometry" (1995). Faculty Publications from the Department of Electrical and Computer Engineering. 59. Using variable-angle spectroscopic ellipsometry (VASE) InP optical constants for photon energies have been determined in the range from 0.75 to 5.0 eV, which includes the fundamental gap at 1.35 eV. Ab...

The near-equilibrium potential energy functions ~PEFs! of BBr, its ions, BBr and BBr, and HBBr and its ions, HBBr and HBBr, have been determined using the singles and doubles coupled cluster method including a perturbational correction for connected triple excitations, CCSD~T!, together with systematic sequences of correlation consistent basis sets. A wide range of spectroscopic constants have ...

The effect of different basis sets for calculation of the spectroscopic constants of the ground state of sulfur monochloride (SCl) was analyzed using scalar relativistic multireference configuration interaction with single and double excitations plus Davidson correction. Then the generally contracted all-electronic correlation-consistent polarized valence quintuple zeta basis sets were selected...

Ab initio calculations are employed for determining structures, spectroscopic parameters and transitions to the excited electronic states of the astrophysical relevant C6 anion, which is a potential intermediate of chemical processes involving carbon chains and polycyclic aromatic hydrocarbons. Calculations confirm the prominent stability of linear carbon chain anions which guarantees their for...

Recent studies have seriously questioned the use of higher-order Mo”ller–Plesset perturbation theory ~MPn! in describing electron correlation in atomic and molecular systems. Here we first reinvestigate with improved numerical techniques previously controversial and disturbing MPn energetic series for Ne, F, HF, BH, C2 and N2. Conspicuously absent in previous work is research on the convergence...

Enhanced reductive fluorescence quenching of meso-tetrakis-5,10,15,20-pentafluorophenyl porphyrin (H2F20TPP) by two different phenols, 4-methoxy phenol (4-MeOPhOH) and 2,6-dimethoxy phenol (2,6-DiMeOPhOH) in the presence of various pyridine bases in dichloromethane solution is studied using steady state and time resolved fluorescence spectroscopic methods by employing time correlated single pho...

The electronic structure and the spectroscopic constants of the low lying electronic states of the NaK ionic molecule have been determined through using an ab initio approach involving a non-empirical pseudopotential for the Na and K cores and core valence correlation correction. The potential energy of nearly 26 electronic states of R, P, and D symmetries has been calculated up to their dissoc...

Mature, active mammalian histidine decarboxylase is a dimeric enzyme of carboxy-truncated monomers (approximately 53 kDa). By using a biocomputational approach, we have generated a three-dimensional model of a recombinant 1/512 fragment of the rat enzyme, which shows kinetic constants similar to those of the mature enzyme purified from rodent tissues. This model, together with previous spectros...