A code MolecGeom, based on algorithms for stepwise distortions of bond lengths, angles and dihedral polyatomic molecules, is presented. Potential energy surfaces (PESs) are curated in terms the each molecular geometry. PESs Born–Oppenheimer approximation, by which atomic nuclei within a molecule assumed stationary with respect to motion its electrons, calculated. Applications requiring involve ...

Evaluation of nitronium ion-transfer equilibria, L1NO2+ + L2 = L2NO2+ + L1 (where L1 and L2 are ligands 1 and 2, respectively) by Fourier-transform ion cyclotron resonance mass spectrometry and application of the kinetic method, based on the metastable fragmentation of L1(NO2+)L2 nitronium ion-bound dimers led to a scale of relative gas-phase nitronium ion affinities. This scale, calibrated to ...

The virial coefficients can be obtained from statistical mechanics in connection with the intermolecular potentials. The intermolecular potential of polyatomic molecules is usually assumed to consist of a spherically symmetric component plus a contribution due to asphericaity of the molecular charge distribution. In this study, the second virial coefficients have been calculated for N2...

Precision measurements of Schiff moments in heavy, deformed nuclei are sensitive probes beyond standard model T, P violation the hadronic sector. While most stringent limits on to date set with diamagnetic atoms, polar polyatomic molecules can offer higher sensitivities unique experimental advantages. In particular, symmetric top molecular ions possess K doublets opposite parity especially smal...

This paper uncovers novel and specific dynamical mechanisms that initiate large-amplitude collective motions in polyatomic molecules. These mechanisms are understood in terms of intramolecular energy transfer between modes and driving forces. Structural transition dynamics of a six-atom cluster between a symmetric and an elongated isomer is highlighted as an illustrative example of what is a ge...