Highly accurate HF dimer ab initio potential energy surface.

A highly accurate, (HF) potential energy surface (PES) is constructed based on ab initio calculations performed at the coupled-cluster single double triple level of theory with an aug-cc-pVQZ-F12 basis set at about 152 000 points. A higher correlation correction is computed at coupled-cluster single double triple quadruple level for 2000 points and is considered alongside other more minor corrections due to relativity, core-valence correlation, and Born-Oppenheimer failure. The analytical surface constructed uses 500 constants to reproduce the ab initio points with a standard deviation of 0.

High-accuracy water potential energy surface for the calculation of infrared spectra.

Transition intensities for small molecules such as water and CO can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high-accuracy dipole moment surfaces and wave functions from spectroscopically determined potential energy surfaces (PESs). Here, an extra high-accuracy PES of the water molecule (HO) is produced starting from an PES which is then refined to empirical rovibrational energy levels.

High Accuracy ab Initio Calculations of Rotational-Vibrational Levels of the HCN/HNC System.

Highly accurate ab initio calculations of vibrational and rotational-vibrational energy levels of the HCN/HNC (hydrogen cyanide/hydrogen isocyanide) isomerising system are presented for several isotopologues. All-electron multireference configuration interaction (MRCI) electronic structure calculations were performed using basis sets up to aug-cc-pCV6Z on a grid of 1541 geometries. The ab initio energies were used to produce an analytical potential energy surface (PES) describing the two minima simultaneously.

Activity of the positive and negative reinforcement motivation systems and baseline arterial blood pressure in humans.

The aim of the present work was to identify possible associations between individual balances in the activity of the positive and negative reinforcement motivation systems using a method based on emotional modulation of the startle reaction (EMSR) by motivationally significant emotionally positive and negative contextual visual stimuli and measures of cardiovascular system activity. Studies were performed using healthy males (mean age 30.29 +/- 9.

[Individual variability of cardiovascular reactivity during protective cardiac reflex in humans].

Fail of fast recovering to normal state after aversive event is the key feature of individual intolerance to emotional stress. Within the framework of this idea, dynamics of the arterial blood pressure reactivity was studied studied using defensive reaction of the cardiac defense response elicited by strong aversive acoustic stimuli. Dynamical patterns of cardiovascular responses observed in this reaction makes made it possible to perform affective chronometry of defensive arousal.