An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F22%3A00565506" target="_blank" >RIV/61388963:_____/22:00565506 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.jpca.2c06460" target="_blank" >https://doi.org/10.1021/acs.jpca.2c06460</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.2c06460" target="_blank" >10.1021/acs.jpca.2c06460</a>
Alternative languages
Result language
angličtina
Original language name
An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy
Original language description
The broader availability of cost-effective methodologies like second-order vibrational perturbational theory (VPT2), also in general-purpose quantum chemical programs, has made the inclusion of anharmonic effects in vibrational calculations easier, paving the way to more accurate simulations. Combined with modern computing hardware, VPT2 can be used on relatively complex molecular systems with dozen of atoms. However, the problem of resonances and their corrections remains a critical pitfall of perturbative methods. Recent works have highlighted the sensitivity of band intensities to even subtle resonance effects, underlying the importance of a correct treatment to predict accurate spectral bandshapes. This aspect is even more critical with chiroptical spectroscopies whose signal is weak. This has motivated the present work in exploring robust methods and criteria to identify resonances not only in energy calculations but also on the transition moments. To study their performance, three molecules of representative sizes ranging from ten to several dozens of atoms were chosen. The impact of resonances, as well as the accuracy achievable once they are properly treated, is illustrated by the changes in spectral bandshapes, including chiroptical spectroscopies.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry A
ISSN
1089-5639
e-ISSN
1520-5215
Volume of the periodical
126
Issue of the periodical within the volume
49
Country of publishing house
US - UNITED STATES
Number of pages
27
Pages from-to
9276-9302
UT code for WoS article
000892229700001
EID of the result in the Scopus database
2-s2.0-85143535498