A full-dimensional, permutationally invariant polynomial potential energy surface for glycine recently reported (R.Conte et al., J. Chem. Phys. 2020, 153, 244301) is used with the code MULTIMODE to determine the IR absorption spectra for Conformers I and II using a new separable dipole moment function. The calculated spectra agree well with the experimental ones. The full-dimensional nature of the potential allows us also to examine dynamical results, such as tunneling rates. Remarkably, using a one dimensional path based on the potential energy surface to estimate the tunneling rate from Conformer VI to Conformer I, good agreement is found with the recent experimental measurement. Finally a brief comparison of our potential energy surface with a recently reported sGDML one is made.
MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface / C. Qu, P. L Houston, R. Conte, A. Nandi, J. M Bowman. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - (2021). [Epub ahead of print] [10.1021/acs.jpca.1c03738]
MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface
R. Conte
;
2021
Abstract
A full-dimensional, permutationally invariant polynomial potential energy surface for glycine recently reported (R.Conte et al., J. Chem. Phys. 2020, 153, 244301) is used with the code MULTIMODE to determine the IR absorption spectra for Conformers I and II using a new separable dipole moment function. The calculated spectra agree well with the experimental ones. The full-dimensional nature of the potential allows us also to examine dynamical results, such as tunneling rates. Remarkably, using a one dimensional path based on the potential energy surface to estimate the tunneling rate from Conformer VI to Conformer I, good agreement is found with the recent experimental measurement. Finally a brief comparison of our potential energy surface with a recently reported sGDML one is made.File | Dimensione | Formato | |
---|---|---|---|
MM_Gly.pdf
Open Access dal 11/06/2022
Tipologia:
Post-print, accepted manuscript ecc. (versione accettata dall'editore)
Dimensione
618.97 kB
Formato
Adobe PDF
|
618.97 kB | Adobe PDF | Visualizza/Apri |
Multimode_Glicina.pdf
accesso riservato
Tipologia:
Publisher's version/PDF
Dimensione
1.32 MB
Formato
Adobe PDF
|
1.32 MB | Adobe PDF | Visualizza/Apri Richiedi una copia |
Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.