RT Journal Article
T1 Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules
A1 Ferro Costas, David
A1 Cordeiro, M. Natália D. S.
A1 Truhlar, Donald G.
A1 Fernández Ramos, Antonio
K1 Hindered rotor
K1 Coupled torsions
K1 Partition function
K1 Thermodynamic functions
AB The Q2DTor program (Quantum 2-Dimensional Torsions) is designed to calculate accurate rotational–vibrational partition functions (also called rovibrational partition functions) and thermodynamic functions for molecular systems having two [1] or more torsions. Systems with more than two torsions can also be studied by treating the torsions by pairs. The program searches for all the torsional conformers and evaluates the rovibrational partition function using the multi-structural harmonic oscillator (MS-HO) approximation and the extended two-dimensional torsion (E2DT) approximation. The latter incorporates full coupling of the two torsions by means of the two-dimensional non-separable (2D-NS) approximation [2], and it also includes their influence on the remaining degrees of freedom. The program also calculates the ideal gas-phase standard-state thermodynamic functions at the requested temperatures. Twenty molecules have been used to test Q2DTor.
PB Elsevier
SN 0010-4655
YR 2018
FD 2018-06-18
LK https://hdl.handle.net/10347/44394
UL https://hdl.handle.net/10347/44394
LA eng
NO Comput. Phys. Commun. 2018, 232, 190–205
DS Minerva
RD 24 abr 2026