Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

The Raman spectrum has been measured for thymine isolated in an Ar matrix using an
FTRA instrument with infrared excitation at 1.064 μm, thereby avoiding complications due to …

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

The efficiency and insight of global, polyad-based modeling in overtone spectroscopy and
dynamics is demonstrated. Both vibration and vibration–rotation polyads are considered …

The coupled-cluster singles and doubles treatment with a perturbative treatment of triple
excitations known as CCSD (T) has been used in conjunction with a hierarchy of atomic …

All known vibrational energies in 12C2H4 ([Xtilde] 1 Ag) are collected. A block-diagonalized
vibrational matrix Hamiltonian is set up, combining a Dunham expansion with the 2/10, 10 …

The carbon dioxide Raman spectrum is simulated within an algebraic approach based on
curvilinear coordinates in a local representation. The two main advantages of the present …

We report the methyl radical product state distributions for the reactions of H and Cl with
CHD 3 (ν 1= 1, 2) at collision energies of 1.53 and 0.18 eV, respectively. Both reactions …

Vibrational spectra contain explicit information on the electronic structure and the bonding
situation of a molecule, which can be obtained by transforming the vibrational normal modes …

In contrast to the traditional analysis of molecules using local mode behavior, where the
degree of locality is given through a function in terms of Morse potential parameters, new …