Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes-Reference-Cited by-同舟云学术

Accurate Vibrational Spectra of Large Molecules by Density Functional Computations beyond the Harmonic Approximation: The Case of Azabenzenes

Published:2004-04-09 Issue:18 Volume:108 Page:4146-4150
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Barone Vincenzo¹

Affiliation:

1. Laboratorio di Struttura e Dinamica Molecolare, Dipartimento di Chimica, Università “Federico II”, Complesso Universitario Monte Sant'Angelo, Via Cintia, I-80126 Napoli, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0497662

Reference52 articles.

1. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

2. Improving harmonic vibrational frequencies calculations in density functional theory

3. Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)

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