On the Vibrations of Formic Acid Predicted from First Principles

Overview

Journal Phys Chem Chem Phys

Publisher Royal Society of Chemistry

Specialties Biophysics
Chemistry

Date 2022 Nov 17

PMID 36385362

Authors

Anna Klara Kelemen

Sandra Luber

Affiliations

Soon will be listed here.

Abstract

In this article, we review recent first principles, anharmonic studies on the molecular vibrations of gaseous formic acid in its monomer form. Transitions identified as fundamentals for both - and form reported in these studies are collected and supported by results from high-resolution experiments. Attention is given to the effect of coordinate coupling on the convergence of the computed vibrational states.

Citing Articles

Carbon Nanotubes in Cement-A New Approach for Building Composites and Its Influence on Environmental Effect of Material.

Kupka T, Makieieva N, Swislowski P, Rajfur M, Malolepszy A, Stobinski L Molecules. 2024; 29(22).

PMID: 39598768 PMC: 11597654. DOI: 10.3390/molecules29225379.

Mid-infrared Laser Spectroscopy of Jet-Cooled Formic Acid Trimer: Mode-Dependent Line Broadening in the C-O Stretching Region.

Nejad A, Li X, Zhu T, Liu Y, Duan C J Phys Chem Lett. 2023; 14(35):7795-7801.

PMID: 37616473 PMC: 10786437. DOI: 10.1021/acs.jpclett.3c01860.

References

Csaszar A, Fabri C, Szidarovszky T, Matyus E, Furtenbacher T, Czako G . The fourth age of quantum chemistry: molecules in motion. Phys Chem Chem Phys. 2011; 14(3):1085-106. DOI: 10.1039/c1cp21830a. View

Matyus E, Czako G, Sutcliffe B, Csaszar A . Vibrational energy levels with arbitrary potentials using the Eckart-Watson Hamiltonians and the discrete variable representation. J Chem Phys. 2007; 127(8):084102. DOI: 10.1063/1.2756518. View

Meyer K, Suhm M . Vibrational exciton coupling in homo and hetero dimers of carboxylic acids studied by linear infrared and Raman jet spectroscopy. J Chem Phys. 2018; 149(10):104307. DOI: 10.1063/1.5043400. View

Goh , Ong , Tan , Teo , Wang . High-Resolution FTIR Spectrum of the nu5 Band of HCOOD. J Mol Spectrosc. 1998; 191(2):343-347. DOI: 10.1006/jmsp.1998.7640. View

Meyer K, Suhm M . Stretching of -formic acid: warm-up and cool-down as molecular work-out. Chem Sci. 2019; 10(25):6285-6294. PMC: 6598513. DOI: 10.1039/c9sc01555h. View

Baskakov , Alanko , Koivusaari . The Coriolis-Coupled States v(6) = 1 and v(8) = 1 of DCOOH. J Mol Spectrosc. 1999; 198(1):40-42. DOI: 10.1006/jmsp.1999.7931. View

Sarka J, Poirier B, Szalay V, Csaszar A . On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: Considerations of symmetry, accuracy, and simplicity. II. Case studies for HO isotopologues, H, O, and NH. Spectrochim Acta A Mol Biomol Spectrosc. 2021; 250:119164. DOI: 10.1016/j.saa.2020.119164. View

Marushkevich K, Khriachtchev L, Rasanen M . High-energy conformer of formic acid in solid neon: giant difference between the proton tunneling rates of cis monomer and trans-cis dimer. J Chem Phys. 2007; 126(24):241102. DOI: 10.1063/1.2752152. View

Roy T, Benny Gerber R . Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications. Phys Chem Chem Phys. 2013; 15(24):9468-92. DOI: 10.1039/c3cp50739d. View

10.

Macoas E, Khriachtchev L, Pettersson M, Fausto R, Rasanen M . Rotational isomerization of small carboxylic acids isolated in argon matrices: tunnelling and quantum yields for the photoinduced processes. Phys Chem Chem Phys. 2009; 7(5):743-9. DOI: 10.1039/b416641h. View

11.

Mathea T, Petrenko T, Rauhut G . VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules: Accurate Assignment of the Vibrational Overtones of Allene. J Phys Chem A. 2021; 125(4):990-998. DOI: 10.1021/acs.jpca.0c10429. View

12.

Bondybey V, Smith A, Agreiter J . New Developments in Matrix Isolation Spectroscopy. Chem Rev. 1996; 96(6):2113-2134. DOI: 10.1021/cr940262h. View

13.

Domanskaya A, Marushkevich K, Khriachtchev L, Rasanen M . Spectroscopic study of cis-to-trans tunneling reaction of HCOOD in rare gas matrices. J Chem Phys. 2009; 130(15):154509. DOI: 10.1063/1.3115642. View

14.

Goh K, Ong P, Teo H, Tan T . High resolution FTIR spectrum of the nu1 band of DCOOD. Spectrochim Acta A Mol Biomol Spectrosc. 2000; 56(5):991-1001. DOI: 10.1016/s1386-1425(99)00198-5. View

15.

Neff M, Rauhut G . Toward large scale vibrational configuration interaction calculations. J Chem Phys. 2009; 131(12):124129. DOI: 10.1063/1.3243862. View

16.

Mizukami W, Tew D . A second-order multi-reference perturbation method for molecular vibrations. J Chem Phys. 2013; 139(19):194108. DOI: 10.1063/1.4830100. View

17.

Richter F, Carbonniere P, Dargelos A, Pouchan C . An adaptive potential energy surface generation method using curvilinear valence coordinates. J Chem Phys. 2012; 136(22):224105. DOI: 10.1063/1.4724305. View

18.

Aerts A, Schafer M, Brown A . Adaptive fitting of potential energy surfaces of small to medium-sized molecules in sum-of-product form: Application to vibrational spectroscopy. J Chem Phys. 2022; 156(16):164106. DOI: 10.1063/5.0089570. View

19.

Carrington Jr T . Perspective: Computing (ro-)vibrational spectra of molecules with more than four atoms. J Chem Phys. 2017; 146(12):120902. DOI: 10.1063/1.4979117. View

20.

Baskakov , Burger , Jerzembeck . The Coriolis-Coupled States v7 = 1 and v9 = 1 of trans-HCOOD and trans-DCOOD. J Mol Spectrosc. 1999; 193(1):33-45. DOI: 10.1006/jmsp.1998.7693. View