Accurate ab initio calculations on the rotation–vibration spectrum of methyl fluoride (CH3F)
are reported. A new nine-dimensional potential energy surface (PES) and dipole moment …

It is shown that a principal component analysis of a large set of internal coordinates can be
used to define a nonredundant set of delocalized internal coordinates suitable for the …

A new potential energy surface of methyl fluoride is constructed using extended ab initio
CCSD (T) calculations with the cc-pVQZ basis at 5100 nuclear configurations. Its analytical …

High-resolution spectroscopy measures the transitions between energy levels with high
accuracy; typically, uncertainties are in the region of 1 part in 108. Although it is possible …

An exact variational algorithm is presented for calculating vibrational energy levels of
pentaatomic molecules without any dynamical approximation. The quantum mechanical …

The small‐amplitude conformational changes in macromolecules can be described by the
changes in bond lengths and bond angles. The descriptors of large scale changes are …

It is customary to describe molecular vibrations using as exact kinetic energy operators and
as accurate potentials as possible. It has become a standard approach to express …

Methyl fluoride is a prototypical symmetric-top molecule. Despite the fact that its rotational
spectrum has been largely investigated, centrifugal-distortion constants were determined …

In this work, we propose an algorithm for calculating the matrix elements of the kinetic
energy operator for tetrahedral molecules. This algorithm uses the dependent six-angle …

This paper illustrates a method for the construction of a symmetry-adapted contracted
angular basis set for AB3 molecules. Simple formulas that use this basis set for calculations …