The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

An anharmonic force field is defined as a higher‐order Taylor‐series expansion of the
molecular potential energy surface (PES) around a reference geometry, usually chosen to …

A prototypical hydroperoxyalkyl radical (• QOOH) intermediate, transiently formed in the
oxidation of volatile organic compounds, was directly observed through its infrared …

Anharmonic vibrational states of semirigid polyatomic molecules are often studied using the
second-order vibrational perturbation theory (VPT2). For efficient higher-order analysis, an …

An effective and general algorithm is suggested for variational vibrational calculations of N-
atomic molecules using orthogonal, rectilinear internal coordinates. The protocol has three …

Geometric energy derivatives which rely on core-corrected focal-point energies extrapolated
to the complete basis set (CBS) limit of coupled cluster theory with iterative and noniterative …

A procedure is investigated for assigning physically transparent, approximate vibrational
and rotational quantum labels to variationally computed eigenstates. Pure vibrational wave …

The molecular structures of the two lowest‐energy conformers of proline, Pro‐I and Pro‐II,
have been characterized by ab initio electronic structure computations. An extensive MP2/6 …

A variational quantum mechanical protocol is presented for the computation of rovibrational
energy levels of semirigid molecules using discrete variable representation of the Eckart …

The strong sensitivity to level of theory of the salient features of the ground state potential
energy surface of BH 5 has been overcome by rigorously converged ab initio computations …