Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: application to small water clusters

The Journal of Chemical Physics
Didier BéguéT Tassaing

Abstract

We present a method for automatic computation of infrared (IR) intensities using parallel variational multiple window configuration interaction wave functions (P_VMWCI(2) algorithm). Inclusion of both mechanical and electrical anharmonic effects permits fundamental vibrational frequencies, including combinations and overtones, to be assigned. We use these developments to interpret the near-IR (NIR) and mid-IR (MIR) spectra of individual water clusters (H2O)(n) (n=1-4). Cyclic and linear systems are studied to provide equivalent reference theoretical data to investigate the structure of water as a function of density using NIR and MIR experimental spectra. Various density functional theory methods for generating the potential energy surface have been compared to reference results obtained at the CCSD(T) level [X. Huang et al., J. Chem. Phys. 128, 034312 (2008)]. For cyclic clusters, the IR intensities and frequencies obtained using B1LYP/cc-pVTZ are found to be in very good agreement with the available experimental values and of the same orders of magnitude as the reference theoretical values. These data are completed by the vibrational study of linear systems.

References

Jul 10, 2003·Chemical Reviews·Frank N KeutschRichard J Saykally
Jul 23, 2004·The Journal of Chemical Physics·Ove Christiansen
Jan 11, 2005·The Journal of Chemical Physics·Vincenzo Barone
Mar 24, 2005·Journal of Computational Chemistry·Neil GohaudClaude Pouchan
Jan 6, 2006·The Journal of Physical Chemistry. a·Meghan E DunnGeorge C Shields
Feb 14, 2006·Journal of Computational Chemistry·P Cassam-Chenaï, J Liévin
Jul 11, 2006·The Journal of Chemical Physics·Mikhail N SlipchenkoAndrey F Vilesov
Jul 13, 2006·The Journal of Physical Chemistry. a·Justinas CeponkusBengt Nelander
Jul 21, 2006·The Journal of Physical Chemistry. B·Gábor I CsonkaJohn P Perdew
Mar 3, 2007·Science·Robert BukowskiAd van der Avoird
May 4, 2007·The Journal of Physical Chemistry. a·Peter SeidlerOve Christiansen
Jun 30, 2007·The Journal of Chemical Physics·Yohann Scribano, Claude Leforestier
Aug 7, 2007·Angewandte Chemie·Oriol VendrellHans-Dieter Meyer
Jan 22, 2008·The Journal of Chemical Physics·X HuangAd van der Avoird
Feb 12, 2009·The Journal of Chemical Physics·Guntram RauhutHans-Joachim Werner
Jul 25, 2009·The Journal of Chemical Physics·Peter SeidlerOve Christiansen
Jul 25, 2009·The Journal of Chemical Physics·Joseph R Lane, Henrik G Kjaergaard
Aug 14, 2009·The Journal of Chemical Physics·Yimin WangJoel M Bowman
Oct 2, 2009·The Journal of Chemical Physics·Michael Neff, Guntram Rauhut
Dec 23, 2009·The Journal of Chemical Physics·Peter Seidler, Ove Christiansen
Jan 12, 2010·Journal of Chemical Theory and Computation·Mikkel B HansenOve Christiansen

❮ Previous
Next ❯

Citations

Jan 10, 2014·The Journal of Organic Chemistry·Didier Bégué, Curt Wentrup
Jul 27, 2011·The Journal of Chemical Physics·Fabrizio CroccoloHenri Bataller
Feb 18, 2014·The Journal of Chemical Physics·Julia Zischang, Martin A Suhm
Sep 30, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Marta Sanchéz-LozanoJose M Hermida-Ramón
Aug 1, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Paweł T Panek, Christoph R Jacob
Jan 6, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Abdessamad BenidarJean-Claude Guillemin
Mar 20, 2020·Physical Chemistry Chemical Physics : PCCP·Vincent Le BrisOlivier Coulaud
Oct 15, 2014·Physical Chemistry Chemical Physics : PCCP·Nicolai BorkHanna Vehkamäki
Apr 14, 2021·The Journal of Physical Chemistry. a·Wagner E RichterRoy E Bruns
Sep 13, 2011·Journal of Chemical Theory and Computation·Berhane Temelso, George C Shields
May 4, 2013·The Journal of Physical Chemistry. a·Marcin Gronowski, Robert Kołos
Mar 1, 2012·Journal of the American Chemical Society·Didier BéguéCurt Wentrup
Dec 20, 2012·The Journal of Physical Chemistry Letters·Hanchao LiuJoel M Bowman
Apr 21, 2011·The Journal of Physical Chemistry. B·Yoshihiro TakebayashiTakeshi Furuya
Jul 6, 2014·The Journal of Physical Chemistry. a·Nicolai BorkHenrik G Kjaergaard

❮ Previous
Next ❯

Software Mentioned

MOLPRO
ANHAR
VMWCI
FORCE
ANHARM _

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.