Calculations of Vibrational Energy Levels by Using a Hybrid ab Initio and DFT Quartic Force Field: Application to Acetonitrile-Reference-Cited by-同舟云学术

Calculations of Vibrational Energy Levels by Using a Hybrid ab Initio and DFT Quartic Force Field: Application to Acetonitrile

Published:2005-04-30 Issue:20 Volume:109 Page:4611-4616
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Begue D.¹,Carbonniere P.¹,Pouchan C.¹

Affiliation:

1. Laboratoire de Chimie Théorique et Physico-Chimie Moléculaire - UMR 5624, Fédération de Recherche IPREM 2606, Université de Pau et des Pays de l'Adour, IFR - Rue Jules Ferry, 64000 PAU, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0406114

Reference65 articles.

1. Large-scale ab initio calculations of spectroscopic constants for CNCN

2. Ab initio calculation of the anharmonic force and dipole fields of nitrogen trifluoride

3. Abinitiocalculations and high resolution infrared investigation on XeF4

4. The prediction of spectroscopic properties from the quartic force field of NOBr

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