Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

• Tipo: Artigo em Revista Científica Internacional
• Data: 2018

Autores

Ferro Costas, D (Autor) Outra; Natalia N D S Cordeiro (Autor) FCUP; Truhlar, DG (Autor) Outra; Fernandez Ramos, A (Autor) Outra

Revista

Título: Computer Physics Communications

Vol. 232

Páginas: 190-205

ISSN: 0010-4655

Editora: Elsevier

Indexação

ISI Web of Knowledge - 14 Citações

Scopus - 14 Citações

Outras Informações

ID Authenticus: P-00P-HAF

DOI: 10.1016/j.cpc.2018.05.025

Abstract (EN): 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. Program summary Program Title: Q2DTor Program Files doi: http:/dx.doi.org/10.17632/wbechgc2kp.1 Licensing provisions: GNU GPL v3 Programming language: Python 2.7 Nature of problem: Calculation of accurate partition functions and thermodynamic functions in molecular systems involving two torsional modes. Torsional anharmonicity is treated quantically and includes full coupling in the kinetic and potential energies between the torsions and between the torsions and the rest of the degrees of freedom. Solution method: The program uses the variational method to solve the Schrodinger equation of a two-dimensional torsional potential using Fourier series. All of the remaining degrees of freedom (non-torsional) are incorporated through a projected (the torsional modes are removed) rigid-rotator harmonic-oscillator partition function which is calculated at every torsional stationary point and that is allowed to vary with the torsional motion. The integration of the rovibrational partition function over the torsional space leads to a mixed quantum-classical vibrational partition function, which is transformed into a full quantum partition function by including the quantum contribution due to the torsions. For the evaluation of the integral, the rovibrational partition function at nonstationary points is carried out through a Delaunay triangulation procedure using the calculated rovibrational partition functions at the stationary points as nodes. Additional comments including Restrictions and Unusual features: The program is limited to two coupled torsional modes. References: [1] L. Simon-Carballido et al., J. Chem. Theory Comput. 13 (2017) 3478. [2] A. Fernandez-Ramos, J. Chem. Phys. 138 (2013) 134112.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 16