Different standard VPT2 codes employ Cartesian coordinates for the computation of rotational and vibrational spectroscopic parameters. However, curvilinear internal coordinates offer a number of advantages provided that a general non-redundant set of coordinates can be built and employed in an unsupervised workflow. In the present paper I summarize the main results and perspectives of a general engine employing curvilinear internal coordinates and perturbation theory for the computation of rotational and vibrational spectroscopic parameters of large molecules beyond the conventional rigid rotor/harmonic oscillator model. Some examples concerning biomolecule building blocks are discussed in some detail in order to better analyze the performance of the proposed strategy.

Harnessing the power of curvilinear internal coordinates : from molecular structure prediction to vibrational spectroscopy

Mendolicchio, Marco
2023

Abstract

Different standard VPT2 codes employ Cartesian coordinates for the computation of rotational and vibrational spectroscopic parameters. However, curvilinear internal coordinates offer a number of advantages provided that a general non-redundant set of coordinates can be built and employed in an unsupervised workflow. In the present paper I summarize the main results and perspectives of a general engine employing curvilinear internal coordinates and perturbation theory for the computation of rotational and vibrational spectroscopic parameters of large molecules beyond the conventional rigid rotor/harmonic oscillator model. Some examples concerning biomolecule building blocks are discussed in some detail in order to better analyze the performance of the proposed strategy.
2023
Settore CHIM/02 - Chimica Fisica
Settore CHEM-02/A - Chimica fisica
Anharmonicity; Computational spectroscopy; Internal coordinates; Semi-experimental;
   PHANTOMS
   MUR
   PRIN2017
   2017A4XRCA

   Life in Space
   ASI
   2019-3-U.0
File in questo prodotto:
File Dimensione Formato  
s00214-023-03069-7.pdf

accesso aperto

Tipologia: Published version
Licenza: Creative Commons
Dimensione 1.61 MB
Formato Adobe PDF
1.61 MB Adobe PDF

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/146403
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 6
  • ???jsp.display-item.citation.isi??? ND
  • OpenAlex ND
social impact