UMP2 calculations with aug-cc-pVTZ basis set used to analyse intermolecular interactions in X3C···PH2Y···ClY (X = H, CH3; Y CN, NC) complexes constructed via halogen bond and single-electron pnicogen two discovered minima the potential energy surface. The first presents short P?C distances and, all cases, high interaction energies compared second one that shows long a typical weak interaction. ...

An ab initio study of the interactions between H2O and Cl2+ and H2O and Br2+ has been performed. We present calculations using both the UMP2 level and the UCCSD(T) level of correlation with the aug-cc-pVTZ basis. The aug-cc-pVQZ basis was tested for selected geometries and was found to yield results similar to the smaller basis. For the H2O-Cl2+ cation, a C2v structure has been identified as th...

Rotationally resolved infrared spectra of the ν1 and ν3 N-H stretching vibrations of the Ar-NH2 radical ionic complex have been observed by means of photodissociation spectroscopy. The analysis of the rotational structure shows that the complex has a 3Σground electronic state with a linear or quasi-linear proton-bound structure Ar-H-N-H+ characterized by an intermolecular center of mass separat...

In this work, we report the first computational study on the assembly and stabilization of a novel kind of radical, i.e., the planar tetracoordinate carbon radical CAl(4)(-). Based on the 6-31+G(d)-UB3LYP, UMP2 and UCCSD(T) calculations on charged [D(CAl(4))M](q-), saturated [D(CAl(4))M(n)] and extended (CpM)(p)(CAl(4))(q) sandwich-like compounds (D = CAl(4)(-), Cp(-); M = Li, Na, K, Be, Mg, Ca...

The effect of steric bulk on electron delocalization in 4-arylpyridines has been studied by computational methods. Ab initio (HF, UHF, ROHF, MP2, UMP2, and ROMP2) as well as density functional theory (USVWN and UB-LYP) approaches were applied to a series of molecules and their corresponding anions. These molecules are put forth as models for the ground and MLCT excited states of three polypyrid...

Comprehensive studies of the molecular and electronic structures, vibrational frequencies, and infrared and Raman intensities of the aniline radical cation, C6H5NH2 1 have been performed by using the unrestricted density functional ~UB3LYP! and second-order Møller–Plesset ~UMP2! methods with the extended 6-31111G~df,pd! basis set. For comparison, analogous calculations were carried out for the ...