Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl

PC1 and PC2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene. PC1 and PC2 separate the results obtained with or without polarization functions and with or without the inclusion of electro...
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Autor*in:	Silva João Bosco P. da [verfasserIn] Ramos Mozart N [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2004

Schlagwörter:	difluoroethylenes dichloroethylenes ab initio geometry experimental geometry PCA

Übergeordnetes Werk:	In: Journal of the Brazilian Chemical Society - Sociedade Brasileira de Química, 2017, 15(2004), 1, Seite 43-49
Übergeordnetes Werk:	volume:15 ; year:2004 ; number:1 ; pages:43-49

Links:	Link aufrufen Link aufrufen Journal toc

Katalog-ID:	DOAJ012666823

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allfields	(DE-627)DOAJ012666823 (DE-599)DOAJ59f7bdf01a0b4ac1b18060744d91ac02 DE-627 ger DE-627 rakwb eng QD1-999 Silva João Bosco P. da verfasserin aut Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl 2004 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier PC1 and PC2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene. PC1 and PC2 separate the results obtained with or without polarization functions and with or without the inclusion of electronic correlation. The quality of the experimental geometries are analyzed projecting them on the PC score graphs. Using this procedure, Takeo's geometry obtained from microwave transitions does not compares with any of the ab initio calculations for cis-C2H2Cl2 , whereas Schäfer's geometry obtaines from gas electron diffraction spectroscopy is in good agreement with the MP2/cc-pVDZ, MP2/cc-aug-pVDZ and CCD/cc-pVDZ calculations. difluoroethylenes dichloroethylenes ab initio geometry experimental geometry PCA Chemistry Ramos Mozart N verfasserin aut In Journal of the Brazilian Chemical Society Sociedade Brasileira de Química, 2017 15(2004), 1, Seite 43-49 (DE-627)32461330X (DE-600)2028738-0 16784790 nnns volume:15 year:2004 number:1 pages:43-49 https://doaj.org/article/59f7bdf01a0b4ac1b18060744d91ac02 kostenfrei http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000100009 kostenfrei https://doaj.org/toc/0103-5053 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 15 2004 1 43-49
spelling	(DE-627)DOAJ012666823 (DE-599)DOAJ59f7bdf01a0b4ac1b18060744d91ac02 DE-627 ger DE-627 rakwb eng QD1-999 Silva João Bosco P. da verfasserin aut Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl 2004 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier PC1 and PC2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene. PC1 and PC2 separate the results obtained with or without polarization functions and with or without the inclusion of electronic correlation. The quality of the experimental geometries are analyzed projecting them on the PC score graphs. Using this procedure, Takeo's geometry obtained from microwave transitions does not compares with any of the ab initio calculations for cis-C2H2Cl2 , whereas Schäfer's geometry obtaines from gas electron diffraction spectroscopy is in good agreement with the MP2/cc-pVDZ, MP2/cc-aug-pVDZ and CCD/cc-pVDZ calculations. difluoroethylenes dichloroethylenes ab initio geometry experimental geometry PCA Chemistry Ramos Mozart N verfasserin aut In Journal of the Brazilian Chemical Society Sociedade Brasileira de Química, 2017 15(2004), 1, Seite 43-49 (DE-627)32461330X (DE-600)2028738-0 16784790 nnns volume:15 year:2004 number:1 pages:43-49 https://doaj.org/article/59f7bdf01a0b4ac1b18060744d91ac02 kostenfrei http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000100009 kostenfrei https://doaj.org/toc/0103-5053 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 15 2004 1 43-49
allfields_unstemmed	(DE-627)DOAJ012666823 (DE-599)DOAJ59f7bdf01a0b4ac1b18060744d91ac02 DE-627 ger DE-627 rakwb eng QD1-999 Silva João Bosco P. da verfasserin aut Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl 2004 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier PC1 and PC2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene. PC1 and PC2 separate the results obtained with or without polarization functions and with or without the inclusion of electronic correlation. The quality of the experimental geometries are analyzed projecting them on the PC score graphs. Using this procedure, Takeo's geometry obtained from microwave transitions does not compares with any of the ab initio calculations for cis-C2H2Cl2 , whereas Schäfer's geometry obtaines from gas electron diffraction spectroscopy is in good agreement with the MP2/cc-pVDZ, MP2/cc-aug-pVDZ and CCD/cc-pVDZ calculations. difluoroethylenes dichloroethylenes ab initio geometry experimental geometry PCA Chemistry Ramos Mozart N verfasserin aut In Journal of the Brazilian Chemical Society Sociedade Brasileira de Química, 2017 15(2004), 1, Seite 43-49 (DE-627)32461330X (DE-600)2028738-0 16784790 nnns volume:15 year:2004 number:1 pages:43-49 https://doaj.org/article/59f7bdf01a0b4ac1b18060744d91ac02 kostenfrei http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000100009 kostenfrei https://doaj.org/toc/0103-5053 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 15 2004 1 43-49
allfieldsGer	(DE-627)DOAJ012666823 (DE-599)DOAJ59f7bdf01a0b4ac1b18060744d91ac02 DE-627 ger DE-627 rakwb eng QD1-999 Silva João Bosco P. da verfasserin aut Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl 2004 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier PC1 and PC2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene. PC1 and PC2 separate the results obtained with or without polarization functions and with or without the inclusion of electronic correlation. The quality of the experimental geometries are analyzed projecting them on the PC score graphs. Using this procedure, Takeo's geometry obtained from microwave transitions does not compares with any of the ab initio calculations for cis-C2H2Cl2 , whereas Schäfer's geometry obtaines from gas electron diffraction spectroscopy is in good agreement with the MP2/cc-pVDZ, MP2/cc-aug-pVDZ and CCD/cc-pVDZ calculations. difluoroethylenes dichloroethylenes ab initio geometry experimental geometry PCA Chemistry Ramos Mozart N verfasserin aut In Journal of the Brazilian Chemical Society Sociedade Brasileira de Química, 2017 15(2004), 1, Seite 43-49 (DE-627)32461330X (DE-600)2028738-0 16784790 nnns volume:15 year:2004 number:1 pages:43-49 https://doaj.org/article/59f7bdf01a0b4ac1b18060744d91ac02 kostenfrei http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000100009 kostenfrei https://doaj.org/toc/0103-5053 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 15 2004 1 43-49
allfieldsSound	(DE-627)DOAJ012666823 (DE-599)DOAJ59f7bdf01a0b4ac1b18060744d91ac02 DE-627 ger DE-627 rakwb eng QD1-999 Silva João Bosco P. da verfasserin aut Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl 2004 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier PC1 and PC2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene. PC1 and PC2 separate the results obtained with or without polarization functions and with or without the inclusion of electronic correlation. The quality of the experimental geometries are analyzed projecting them on the PC score graphs. Using this procedure, Takeo's geometry obtained from microwave transitions does not compares with any of the ab initio calculations for cis-C2H2Cl2 , whereas Schäfer's geometry obtaines from gas electron diffraction spectroscopy is in good agreement with the MP2/cc-pVDZ, MP2/cc-aug-pVDZ and CCD/cc-pVDZ calculations. difluoroethylenes dichloroethylenes ab initio geometry experimental geometry PCA Chemistry Ramos Mozart N verfasserin aut In Journal of the Brazilian Chemical Society Sociedade Brasileira de Química, 2017 15(2004), 1, Seite 43-49 (DE-627)32461330X (DE-600)2028738-0 16784790 nnns volume:15 year:2004 number:1 pages:43-49 https://doaj.org/article/59f7bdf01a0b4ac1b18060744d91ac02 kostenfrei http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000100009 kostenfrei https://doaj.org/toc/0103-5053 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 15 2004 1 43-49
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callnumber-first	Q - Science
author	Silva João Bosco P. da
spellingShingle	Silva João Bosco P. da misc QD1-999 misc difluoroethylenes misc dichloroethylenes misc ab initio geometry misc experimental geometry misc PCA misc Chemistry Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl
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topic_title	QD1-999 Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl difluoroethylenes dichloroethylenes ab initio geometry experimental geometry PCA
topic	misc QD1-999 misc difluoroethylenes misc dichloroethylenes misc ab initio geometry misc experimental geometry misc PCA misc Chemistry
topic_unstemmed	misc QD1-999 misc difluoroethylenes misc dichloroethylenes misc ab initio geometry misc experimental geometry misc PCA misc Chemistry
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title	Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl
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title_full	Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl
author_sort	Silva João Bosco P. da
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author_browse	Silva João Bosco P. da Ramos Mozart N
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author-letter	Silva João Bosco P. da
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title_sort	principal component analysis of molecular geometries of cis- and trans-c2h2x2 with x = f or cl
callnumber	QD1-999
title_auth	Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl
abstract	PC1 and PC2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene. PC1 and PC2 separate the results obtained with or without polarization functions and with or without the inclusion of electronic correlation. The quality of the experimental geometries are analyzed projecting them on the PC score graphs. Using this procedure, Takeo's geometry obtained from microwave transitions does not compares with any of the ab initio calculations for cis-C2H2Cl2 , whereas Schäfer's geometry obtaines from gas electron diffraction spectroscopy is in good agreement with the MP2/cc-pVDZ, MP2/cc-aug-pVDZ and CCD/cc-pVDZ calculations.
abstractGer	PC1 and PC2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene. PC1 and PC2 separate the results obtained with or without polarization functions and with or without the inclusion of electronic correlation. The quality of the experimental geometries are analyzed projecting them on the PC score graphs. Using this procedure, Takeo's geometry obtained from microwave transitions does not compares with any of the ab initio calculations for cis-C2H2Cl2 , whereas Schäfer's geometry obtaines from gas electron diffraction spectroscopy is in good agreement with the MP2/cc-pVDZ, MP2/cc-aug-pVDZ and CCD/cc-pVDZ calculations.
abstract_unstemmed	PC1 and PC2 score graphs show how calculated molecular geometries depend on characteristics of the molecular wave-functions of cis- and trans- difluoro- and dichloroethylene. PC1 and PC2 separate the results obtained with or without polarization functions and with or without the inclusion of electronic correlation. The quality of the experimental geometries are analyzed projecting them on the PC score graphs. Using this procedure, Takeo's geometry obtained from microwave transitions does not compares with any of the ab initio calculations for cis-C2H2Cl2 , whereas Schäfer's geometry obtaines from gas electron diffraction spectroscopy is in good agreement with the MP2/cc-pVDZ, MP2/cc-aug-pVDZ and CCD/cc-pVDZ calculations.
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title_short	Principal component analysis of molecular geometries of Cis- and trans-C2H2X2 with X = F or Cl
url	https://doaj.org/article/59f7bdf01a0b4ac1b18060744d91ac02 http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000100009 https://doaj.org/toc/0103-5053
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