PMID- 32919150
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20201110
LR  - 20201110
IS  - 1873-3557 (Electronic)
IS  - 1386-1425 (Linking)
VI  - 245
DP  - 2021 Jan 15
TI  - Assessment of the proposed pseudo-potential theoretical model for the static and 
      dynamic Raman scattering intensities: Multivariate statistical approach to 
      quantum-chemistry protocols.
PG  - 118891
LID - S1386-1425(20)30870-2 [pii]
LID - 10.1016/j.saa.2020.118891 [doi]
AB  - Accurate calculation of molecular polarizabilities and Raman intensities required 
      high-level correlated wave functions (CCSD) and large basis set with the 
      inclusion of electronic correlation within experimental precision. These 
      requirements, in terms of time and computation, are economically costly. 
      Polarized Gaussian basis sets adapted to effective core potentials (ECPs) for the 
      static and frequency dependent Raman intensities is presented. The results of the 
      proposed basis sets at CCSD and DFT levels in comparison with Sadlej-pVTZ, as 
      reference basis set, show quite a good quantitative agreement in the properties 
      with a valuable reduction in the computational time and resources. Multivariate 
      principal component analysis (PCA) was performed to study the assessment of the 
      efficiency of proposed methodology and diagnose the inherent information related 
      to the kind of normal vibrational mode of each molecule, based on the variations 
      in the computed Raman intensities. The results, in the form of score-plots, 
      explored a clear segregation and classification among the Raman intensities data, 
      revealing its dependence on the excitation frequencies of laser and nature of the 
      vibrational mode of each molecule of interest. Moreover, the projection of the 
      loadings-plots of the PCs successfully enabled to classify the most correlated 
      computational methods in to the same groups, and made isolations of the less 
      efficient basis functions at the corresponding theoretical method.
CI  - Copyright (c) 2020 Elsevier B.V. All rights reserved.
FAU - Khan, Alamgir
AU  - Khan A
AD  - Departamento de Quimica, Centro de Educacao, Ciencias Exatas e Naturais - CECEN, 
      Universidade Estadual do Maranhao - UEMA, Cidade Universitaria Paulo VI, Campus 
      Sao Luis/MA, CEP 65000-00, Brazil. Electronic address: alamgir@cecen.uema.br.
FAU - Vazquez, Pedro Antonio Muniz
AU  - Vazquez PAM
AD  - Departamento de Fisico-Quimica, Instituto de Quimica, Universidade Estadual de 
      Campinas - UNICAMP, Caixa Postal 6154, Campinas, SP, 13083-970, Brazil. 
      Electronic address: vazquez@iqm.unicamp.br.
FAU - Fernandes, Raquel Maria Trindade
AU  - Fernandes RMT
AD  - Departamento de Quimica, Centro de Educacao, Ciencias Exatas e Naturais - CECEN, 
      Universidade Estadual do Maranhao - UEMA, Cidade Universitaria Paulo VI, Campus 
      Sao Luis/MA, CEP 65000-00, Brazil. Electronic address: 
      raquelfernandes@professor.uema.br.
LA  - eng
PT  - Journal Article
DEP - 20200828
PL  - England
TA  - Spectrochim Acta A Mol Biomol Spectrosc
JT  - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
JID - 9602533
SB  - IM
OTO - NOTNLM
OT  - Computation
OT  - Multivariate analysis
OT  - PCA
OT  - Pseudopotentials
OT  - Raman
COIS- Declaration of competing interest The authors declare that they have no known 
      competing financial interests or personal relationships that could have appeared 
      to influence the work reported in this paper.
EDAT- 2020/09/13 06:00
MHDA- 2020/09/13 06:01
CRDT- 2020/09/12 20:11
PHST- 2020/07/22 00:00 [received]
PHST- 2020/08/18 00:00 [revised]
PHST- 2020/08/25 00:00 [accepted]
PHST- 2020/09/13 06:00 [pubmed]
PHST- 2020/09/13 06:01 [medline]
PHST- 2020/09/12 20:11 [entrez]
AID - S1386-1425(20)30870-2 [pii]
AID - 10.1016/j.saa.2020.118891 [doi]
PST - ppublish
SO  - Spectrochim Acta A Mol Biomol Spectrosc. 2021 Jan 15;245:118891. doi: 
      10.1016/j.saa.2020.118891. Epub 2020 Aug 28.