A RCCSD(T)/cc-pVQZ potential energy surface is constructed for the HOCO radical in the ground electronic state and used to compute rotation-vibration levels of HOCO and DOCO. Two numerical strategies are employed to study in detail the wave function properties. The importance of stretch-bend coupling, such as ν4/ν5 and ν3/ν4, for the internal dynamics is demonstrated. The rotational constants c...

This study aims to look at the role of remembrance in shaping mental health congregation Surau Asraful Amin Stabat District, Langkat Regency. Recitation a psychological view has great spiritual effect, namely as an addition sense faith, devotion, honesty, fortitude and maturity life. used qualitative research methods. Data collection was carried out using library method. method is conduct some ...

We consider column-sparse positive covering integer programs, which generalize set cover and which have attracted a long line of research developing (randomized) approximation algorithms. We develop a new rounding scheme based on the Partial Resampling variant of the Lovász Local Lemma developed by Harris & Srinivasan (2013). This achieves an approximation ratio of 1 + ln(∆1+1) amin +O( √ log(∆...

We determine experimentally the vector correlation among the three neutral ground state hydrogen atoms which appear in dissociation of neutral H3* molecules. The sum of the kinetic energies of the three H-atoms is fixed by selecting the energy of the H3* molecule by laser excitation in the range between 0.85 and 3.60 eV. The highly structured maps of correlation in the motion of the three atoms...

We present a novel method that appropriately handles both dynamical and static electron correlations in a balanced manner, using a perturbation theory on a spin-extended Hartree-Fock (EHF) wave function reference. While EHF is a suitable candidate for degenerate systems where static correlation is ubiquitous, it is known that most of dynamical correlation is neglected in EHF. In this work, we d...

Theoretical calculations are performed for the X2E"2 and A 2E"3 states of the cycloheptatrienyl (tropyl) radical C7H7. An important goal of these calculations is to predict and to guide the analysis of the experimentally observed A 2E"3-X 2E"2 electronic spectrum. Vibrational frequencies of the tropyl radical at the conical intersection and stationary points of its X and A state Jahn-Teller dis...

Batch gradient descent, ~w(t) = -7JdE/dw(t) , conver~es to a minimum of quadratic form with a time constant no better than '4Amax/ Amin where Amin and Amax are the minimum and maximum eigenvalues of the Hessian matrix of E with respect to w. It was recently shown that adding a momentum term ~w(t) = -7JdE/dw(t) + Q'~w(t 1) improves this to ~ VAmax/ Amin, although only in the batch case. Here we ...

The high resolution absorption spectrum of monodeuterated water, HDO, has been recorded by Intracavity Laser Absorption Spectroscopy (ICLAS) in the 12145–13160 cm 1 region. The achieved sensitivity (noise equivalent absorption on the order of amin 10 9 cm ) allowed detecting transitions with line strengths as weak as 10 27 cm/molecule which is about 50 times lower than the weakest line intensit...

In this introductory exploration of the title theme, we treat a positron as a light nucleus and work within the quasimolecule approximation to obtain, for the first time, adiabatic potential energy curves for its scattering by the He atom. We then show that different elastic and inelastic processes that contribute to the total scattering cross section can be rationalized in molecular terms as d...