{"id":47,"date":"2016-07-26T12:06:13","date_gmt":"2016-07-26T15:06:13","guid":{"rendered":"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/?page_id=47"},"modified":"2016-07-26T12:33:14","modified_gmt":"2016-07-26T15:33:14","slug":"spectroscopy-of-diatomic-molecules","status":"publish","type":"page","link":"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/spectroscopy-of-diatomic-molecules\/","title":{"rendered":"Spectroscopy of diatomic molecules"},"content":{"rendered":"<p style=\"text-align: center\"><strong>The problem: exploration of outer space<br \/>\n<\/strong><\/p>\n\n\t\t<style type=\"text\/css\">\n\t\t\t#gallery-1 {\n\t\t\t\tmargin: auto;\n\t\t\t}\n\t\t\t#gallery-1 .gallery-item {\n\t\t\t\tfloat: left;\n\t\t\t\tmargin-top: 10px;\n\t\t\t\ttext-align: center;\n\t\t\t\twidth: 100%;\n\t\t\t}\n\t\t\t#gallery-1 img {\n\t\t\t\tborder: 2px solid #cfcfcf;\n\t\t\t}\n\t\t\t#gallery-1 .gallery-caption {\n\t\t\t\tmargin-left: 0;\n\t\t\t}\n\t\t\t\/* see gallery_shortcode() in wp-includes\/media.php *\/\n\t\t<\/style>\n\t\t<div id='gallery-1' class='gallery galleryid-47 gallery-columns-1 gallery-size-full'><dl class='gallery-item'>\n\t\t\t<dt class='gallery-icon landscape'>\n\t\t\t\t<a href='http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/spectroscopy-of-diatomic-molecules\/andromeda_gendler_s60_big\/#main'><img loading=\"lazy\" decoding=\"async\" width=\"1100\" height=\"797\" src=\"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/Andromeda_gendler_s60_big.jpg\" class=\"attachment-full size-full\" alt=\"\" aria-describedby=\"gallery-1-126\" srcset=\"https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/Andromeda_gendler_s60_big.jpg 1100w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/Andromeda_gendler_s60_big-300x217.jpg 300w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/Andromeda_gendler_s60_big-768x556.jpg 768w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/Andromeda_gendler_s60_big-1024x742.jpg 1024w\" sizes=\"auto, (max-width: 1100px) 100vw, 1100px\" \/><\/a>\n\t\t\t<\/dt>\n\t\t\t\t<dd class='wp-caption-text gallery-caption' id='gallery-1-126'>\n\t\t\t\tAndromeda galaxy\n\t\t\t\t<\/dd><\/dl><br style=\"clear: both\" \/>\n\t\t<\/div>\n\n<p>Diatomic molecules containing <a href=\"https:\/\/en.wikipedia.org\/wiki\/Transition_metal\">transition metals<\/a> have received a lot of attention lately. This interest stems from their occurrence in Astrophysics. The main sources of information for astrophysicists are the <a href=\"https:\/\/en.wikipedia.org\/wiki\/Rotational_spectroscopy\">microwave or millimeter wave spectra <\/a>of stars and galaxies. Such spectra are in general exceedingly complicated, due to several perturbations such as <a href=\"https:\/\/en.wikipedia.org\/wiki\/Spin%E2%80%93orbit_interaction\">spin-orbit coupling<\/a>.<\/p>\n\n\t\t<style type=\"text\/css\">\n\t\t\t#gallery-2 {\n\t\t\t\tmargin: auto;\n\t\t\t}\n\t\t\t#gallery-2 .gallery-item {\n\t\t\t\tfloat: left;\n\t\t\t\tmargin-top: 10px;\n\t\t\t\ttext-align: center;\n\t\t\t\twidth: 100%;\n\t\t\t}\n\t\t\t#gallery-2 img {\n\t\t\t\tborder: 2px solid #cfcfcf;\n\t\t\t}\n\t\t\t#gallery-2 .gallery-caption {\n\t\t\t\tmargin-left: 0;\n\t\t\t}\n\t\t\t\/* see gallery_shortcode() in wp-includes\/media.php *\/\n\t\t<\/style>\n\t\t<div id='gallery-2' class='gallery galleryid-47 gallery-columns-1 gallery-size-full'><dl class='gallery-item'>\n\t\t\t<dt class='gallery-icon landscape'>\n\t\t\t\t<a href='http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/spectroscopy-of-diatomic-molecules\/astrophysics\/#main'><img loading=\"lazy\" decoding=\"async\" width=\"933\" height=\"439\" src=\"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/astrophysics.jpg\" class=\"attachment-full size-full\" alt=\"\" aria-describedby=\"gallery-2-127\" srcset=\"https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/astrophysics.jpg 933w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/astrophysics-300x141.jpg 300w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/astrophysics-768x361.jpg 768w\" sizes=\"auto, (max-width: 933px) 100vw, 933px\" \/><\/a>\n\t\t\t<\/dt>\n\t\t\t\t<dd class='wp-caption-text gallery-caption' id='gallery-2-127'>\n\t\t\t\tHow the experimentalists obtain their data\n\t\t\t\t<\/dd><\/dl><br style=\"clear: both\" \/>\n\t\t<\/div>\n\n<p>Reference to comparison is hardly available, and this turns <a href=\"https:\/\/en.wikipedia.org\/wiki\/Theoretical_chemistry\">Theoretical Chemistry<\/a> a valuable aid for the interested researchers. On the other hand, the development of personal computers has led to the readily available computational power that was previously at hand only for University researchers. Nowadays anyone can perform such calculations at home.<\/p>\n<p><strong>Previous Work<\/strong><\/p>\n\n\t\t<style type=\"text\/css\">\n\t\t\t#gallery-3 {\n\t\t\t\tmargin: auto;\n\t\t\t}\n\t\t\t#gallery-3 .gallery-item {\n\t\t\t\tfloat: left;\n\t\t\t\tmargin-top: 10px;\n\t\t\t\ttext-align: center;\n\t\t\t\twidth: 33%;\n\t\t\t}\n\t\t\t#gallery-3 img {\n\t\t\t\tborder: 2px solid #cfcfcf;\n\t\t\t}\n\t\t\t#gallery-3 .gallery-caption {\n\t\t\t\tmargin-left: 0;\n\t\t\t}\n\t\t\t\/* see gallery_shortcode() in wp-includes\/media.php *\/\n\t\t<\/style>\n\t\t<div id='gallery-3' class='gallery galleryid-47 gallery-columns-3 gallery-size-medium'><dl class='gallery-item'>\n\t\t\t<dt class='gallery-icon portrait'>\n\t\t\t\t<a href='http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/spectroscopy-of-diatomic-molecules\/herzberg\/#main'><img loading=\"lazy\" decoding=\"async\" width=\"140\" height=\"198\" src=\"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/Herzberg.gif\" class=\"attachment-medium size-medium\" alt=\"\" aria-describedby=\"gallery-3-129\" \/><\/a>\n\t\t\t<\/dt>\n\t\t\t\t<dd class='wp-caption-text gallery-caption' id='gallery-3-129'>\n\t\t\t\tGerhard Herzberg\n\t\t\t\t<\/dd><\/dl><dl class='gallery-item'>\n\t\t\t<dt class='gallery-icon portrait'>\n\t\t\t\t<a href='http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/spectroscopy-of-diatomic-molecules\/bauschlicher\/#main'><img loading=\"lazy\" decoding=\"async\" width=\"186\" height=\"269\" src=\"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/Bauschlicher.gif\" class=\"attachment-medium size-medium\" alt=\"\" aria-describedby=\"gallery-3-128\" \/><\/a>\n\t\t\t<\/dt>\n\t\t\t\t<dd class='wp-caption-text gallery-caption' id='gallery-3-128'>\n\t\t\t\tCharles Bauschlicher\n\t\t\t\t<\/dd><\/dl><dl class='gallery-item'>\n\t\t\t<dt class='gallery-icon portrait'>\n\t\t\t\t<a href='http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/spectroscopy-of-diatomic-molecules\/roos\/#main'><img loading=\"lazy\" decoding=\"async\" width=\"78\" height=\"125\" src=\"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/Roos.jpg\" class=\"attachment-medium size-medium\" alt=\"\" aria-describedby=\"gallery-3-130\" \/><\/a>\n\t\t\t<\/dt>\n\t\t\t\t<dd class='wp-caption-text gallery-caption' id='gallery-3-130'>\n\t\t\t\tBjorn O. Roos\n\t\t\t\t<\/dd><\/dl><br style=\"clear: both\" \/>\n\t\t<\/div>\n\n<p>Until the late seventies the most reliable source of data was the monumental compilation done by Herzberg. At that point the <a href=\"https:\/\/en.wikipedia.org\/wiki\/Computational_chemistry\">computational implementation<\/a> of <em>ab initio<\/em> correlated wavefunctions became an accessible tool to a large portion of the academic community. In those days Bauschlicher and others built extended basis sets for the transition metal (TM) series, and explored the addition of polarization and diffuse functions. The eighties and nineties saw a number of applications of <a href=\"https:\/\/en.wikipedia.org\/wiki\/Multi-configurational_self-consistent_field\">MCSCF<\/a> calculations, mainly on TM oxides. The group of the late Bjorn Roos developed implementations of CISD calculations based on a complete active space (CAS), and extended the method to include perturbational corrections in the <a href=\"https:\/\/en.wikipedia.org\/wiki\/Complete_active_space_perturbation_theory\">CASPT2 <\/a>method. This is the current state-of-the-art for variational methods.<\/p>\n<p><strong>What we have done<\/strong><\/p>\n<p>We have recently studied low lying states of iron mononitride (FeN). Our reference wavefunction was built at CAS-SCF level using a aug-cc-pVTZ basis set.<\/p>\n<p>&nbsp;<\/p>\n<p>These optimized MOs were used in a second-order CI. The variational space reached a couple of million configuration state functions (CSFs). We have obtained an extensive list of spectroscopic constants for several low lying states of FeN.<\/p>\n<p>We have also examined other diatomic molecules such as MnN, VH, NiN and NCl.<\/p>\n<p><strong>Current perspectives &#8211; collaboration with the ETER group at CTA-ITA<br \/>\n<\/strong><\/p>\n<p>\n\t\t<style type=\"text\/css\">\n\t\t\t#gallery-4 {\n\t\t\t\tmargin: auto;\n\t\t\t}\n\t\t\t#gallery-4 .gallery-item {\n\t\t\t\tfloat: left;\n\t\t\t\tmargin-top: 10px;\n\t\t\t\ttext-align: center;\n\t\t\t\twidth: 33%;\n\t\t\t}\n\t\t\t#gallery-4 img {\n\t\t\t\tborder: 2px solid #cfcfcf;\n\t\t\t}\n\t\t\t#gallery-4 .gallery-caption {\n\t\t\t\tmargin-left: 0;\n\t\t\t}\n\t\t\t\/* see gallery_shortcode() in wp-includes\/media.php *\/\n\t\t<\/style>\n\t\t<div id='gallery-4' class='gallery galleryid-47 gallery-columns-3 gallery-size-full'><dl class='gallery-item'>\n\t\t\t<dt class='gallery-icon landscape'>\n\t\t\t\t<a href='http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/spectroscopy-of-diatomic-molecules\/ita-logo\/#main'><img loading=\"lazy\" decoding=\"async\" width=\"2542\" height=\"975\" src=\"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/ITA-logo.jpg\" class=\"attachment-full size-full\" alt=\"\" srcset=\"https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/ITA-logo.jpg 2542w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/ITA-logo-300x115.jpg 300w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/ITA-logo-768x295.jpg 768w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/ITA-logo-1024x393.jpg 1024w\" sizes=\"auto, (max-width: 2542px) 100vw, 2542px\" \/><\/a>\n\t\t\t<\/dt><\/dl><dl class='gallery-item'>\n\t\t\t<dt class='gallery-icon landscape'>\n\t\t\t\t<a href='http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/spectroscopy-of-diatomic-molecules\/attachment\/005\/#main'><img loading=\"lazy\" decoding=\"async\" width=\"2048\" height=\"1536\" src=\"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/005.jpg\" class=\"attachment-full size-full\" alt=\"\" aria-describedby=\"gallery-4-131\" srcset=\"https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/005.jpg 2048w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/005-300x225.jpg 300w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/005-768x576.jpg 768w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/005-1024x768.jpg 1024w\" sizes=\"auto, (max-width: 2048px) 100vw, 2048px\" \/><\/a>\n\t\t\t<\/dt>\n\t\t\t\t<dd class='wp-caption-text gallery-caption' id='gallery-4-131'>\n\t\t\t\tThe ETER group at S\u00e3o Jos\u00e9 dos Campos: Dr. Marina Pelegrini, Prof. Francisco Bolivar Machado, Dr. Luiz Ferr\u00e3o, Dr. Danielle V.V. Cardoso, Dr. Marcos H. de Oliveira, Dr. Ren\u00ea F.K. Spada and Mr. Marcelo A.P. Pontes\n\t\t\t\t<\/dd><\/dl><dl class='gallery-item'>\n\t\t\t<dt class='gallery-icon landscape'>\n\t\t\t\t<a href='http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/spectroscopy-of-diatomic-molecules\/ufpr\/#main'><img loading=\"lazy\" decoding=\"async\" width=\"525\" height=\"343\" src=\"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/ufpr.png\" class=\"attachment-full size-full\" alt=\"\" srcset=\"https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/ufpr.png 525w, https:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-content\/uploads\/sites\/17\/2016\/07\/ufpr-300x196.png 300w\" sizes=\"auto, (max-width: 525px) 100vw, 525px\" \/><\/a>\n\t\t\t<\/dt><\/dl><br style=\"clear: both\" \/>\n\t\t<\/div>\n<br \/>\nWe are now examining a number of different systems of tecnological interest at the ETER group at the Air Force Academy at S\u00e3o Jos\u00e9 dos Campos, SP.<\/p>\n<p><strong>References<\/strong><\/p>\n<p>[1] Anthony J Merer, Spectroscopy of diatomic 3d Oxides, Ann. Rev. Phys. Chem. 40, 407-438 (1998).<br \/>\n[2] James F. Harrison, Chemical Reviews 100(2), 679-716 (2000).<\/p>\n<p>[3] M.H. Oliveira, H.P. Martins Filho and J.D. Da Motta Neto, Int. J. Quantum Chem. 111(7-8), 1453-1457 (2010). First published online June 28th, 2010. DOI. 10.1002\/qua.22685<\/p>\n","protected":false},"excerpt":{"rendered":"<p>The problem: exploration of outer space Diatomic molecules containing transition metals have received a lot of attention lately. This interest stems from their occurrence in Astrophysics. The main sources of information for astrophysicists are the microwave or millimeter wave spectra of stars and galaxies. Such spectra are in general exceedingly complicated, due to several perturbations [&hellip;]<\/p>\n","protected":false},"author":19,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-47","page","type-page","status-publish","hentry","post"],"_links":{"self":[{"href":"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-json\/wp\/v2\/pages\/47","targetHints":{"allow":["GET"]}}],"collection":[{"href":"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-json\/wp\/v2\/users\/19"}],"replies":[{"embeddable":true,"href":"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-json\/wp\/v2\/comments?post=47"}],"version-history":[{"count":3,"href":"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-json\/wp\/v2\/pages\/47\/revisions"}],"predecessor-version":[{"id":137,"href":"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-json\/wp\/v2\/pages\/47\/revisions\/137"}],"wp:attachment":[{"href":"http:\/\/www.quimica.ufpr.br\/paginas\/joaquim-motta\/wp-json\/wp\/v2\/media?parent=47"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}