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Testing Contemporary Functionals and Basis Sets for their Accuracy in Predicting Vibrational Modes of Newly Discovered Alkaline Earth Metals-Carbonyl Complexes

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Title Testing Contemporary Functionals and Basis Sets for their Accuracy in Predicting Vibrational Modes of Newly Discovered Alkaline Earth Metals-Carbonyl Complexes
 
Creator Bhadoria, Poonam
Mishra, Brijesh Kumar
Ramanathan, Venkatnarayan
 
Subject DFT calculations
Carbonyl complexes
Alkaline earth metals
Normal modes
Anharmonic corrections
 
Description 144-154
Harmonic and anharmonic normal modes were computed for the alkaline earth metal carbonyl complexes, namely
Ba(CO)+, Ba(CO)-, Ba(CO)2, Ca(CO)2, Ba(CO)3, and Ba(CO)4, using various DFT functionals and methods in combination
with three different basis sets (cc-pVTZ-DK3, cc-pVTZ-DK2 cc-pVTZ-X2C, and def2-TZVPP for Ba and Ca atoms).
Divergent results were observed among these systems for the carbonyl stretching mode. This study underscores the
inadequacy of the current computational methods, ongoing need for a comprehensive understanding of these newly
synthesized carbonyl complexes and the development of a benchmark method that can effectively address the vibrational
frequencies of all these systems.
 
Date 2024-02-26T09:09:43Z
2024-02-26T09:09:43Z
2024-02
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/63409
https://doi.org/10.56042/ijpap.v62i2.7766
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJPAP Vol.62(02) [February 2024]