Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems

International Journal of Quantum Chemistry
Matteo PiccardoVincenzo Barone

Abstract

Models going beyond the rigid-rotor and the harmonic oscillator levels are mandatory for providing accurate theoretical predictions for several spectroscopic properties. Different strategies have been devised for this purpose. Among them, the treatment by perturbation theory of the molecular Hamiltonian after its expansion in power series of products of vibrational and rotational operators, also referred to as vibrational perturbation theory (VPT), is particularly appealing for its computational efficiency to treat medium-to-large systems. Moreover, generalized (GVPT) strategies combining the use of perturbative and variational formalisms can be adopted to further improve the accuracy of the results, with the first approach used for weakly coupled terms, and the second one to handle tightly coupled ones. In this context, the GVPT formulation for asymmetric, symmetric, and linear tops is revisited and fully generalized to both minima and first-order saddle points of the molecular potential energy surface. The computational strategies and approximations that can be adopted in dealing with GVPT computations are pointed out, with a particular attention devoted to the treatment of symmetry and degeneracies. A number of tests and app...Continue Reading

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Citations

Mar 5, 2016·Physical Chemistry Chemical Physics : PCCP·Teresa FornaroVincenzo Barone
Apr 3, 2016·The Journal of Chemical Physics·Michael H PalmerKirk A Peterson
May 10, 2016·Journal of Chemical Theory and Computation·Manuel HodeckerVincenzo Barone
Nov 4, 2016·Journal of Molecular Modeling·Loïc BarnesAbdul-Rahman Allouche
Apr 12, 2017·The Journal of Physical Chemistry. a·Andrea Pietropolli CharmetCristina Puzzarini
Jul 6, 2017·Journal of Chemical Theory and Computation·Alberto BaiardiMarkus Reiher
Mar 21, 2018·Physical Chemistry Chemical Physics : PCCP·Juan Ramón Avilés-MorenoBruno Martínez-Haya
Aug 16, 2018·Physical Chemistry Chemical Physics : PCCP·Cristina PuzzariniVincenzo Barone
Oct 16, 2018·Physical Chemistry Chemical Physics : PCCP·Alberto GambiVincenzo Barone
Dec 15, 2017·Journal of Computational Chemistry·Roland TóbiásGyula Tasi
Jul 18, 2017·The Journal of Chemical Physics·Cristina PuzzariniRoberto Linguerri
Apr 7, 2018·The Astronomical Journal·Cristina PuzzariniAshraf Ali
Feb 2, 2019·Physical Chemistry Chemical Physics : PCCP·Cristina PuzzariniMaria J Ramos
Mar 1, 2016·Wiley Interdisciplinary Reviews. Computational Molecular Science·Vincenzo Barone
Oct 15, 2018·The Journal of Chemical Physics·Giacomo MulasChristine Joblin
Dec 17, 2018·The Journal of Chemical Physics·Bruno Martínez-HayaJos Oomens
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Apr 23, 2021·Physical Chemistry Chemical Physics : PCCP·Swati YadavM Durga Prasad
Jul 3, 2021·International Journal of Molecular Sciences·Mónica MendesFilipe Ferreira da Silva
Jul 7, 2021·Journal of Chemical Theory and Computation·Vincenzo BaroneNicola Tasinato
Apr 19, 2018·The Journal of Physical Chemistry Letters·Daniel A ThomasGert von Helden

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Methods Mentioned

BETA
infrared spectroscopy
electron diffraction

Software Mentioned

B2PLYP
SNSD
DSPT2
Gaussian
DCPT2
GVPT2
VPT2

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