Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases
In this work, we calculate the rovibrational energies and spectroscopic constants for the systems formed by ammonia (NH 3 ) and noble gases (Ng=He, Ne, Ar, Kr and Xe). For the spectroscopic constant calculations, we used two different methods: Dunham and another one that use rovibrational energies (...
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| Veröffentlicht in: | Journal of molecular modeling 2019-05, Vol.25 (5), p.126-6, Article 126 |
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| creator | Sette, Camila D’Avila Braga da Cunha, Thiago Ferreira Kiametis, Alessandra Sofia Martins, João Batista Lopes Gargano, Ricardo |
| description | In this work, we calculate the rovibrational energies and spectroscopic constants for the systems formed by ammonia (NH
3
) and noble gases (Ng=He, Ne, Ar, Kr and Xe). For the spectroscopic constant calculations, we used two different methods: Dunham and another one that use rovibrational energies (here calculated by discrete variable method). In both cases, we used the improved Lennard–Jones potential energy curves (PECs). These PECs, which describe very well van der Waals systems, were built using the dissociation and equilibrium distance obtained from experiments of crossed molecular beams. The spectroscopic constant results, obtained by both methods were in excellent agreement with each other for all NH
3
-Ng studied systems. Also in relation to NH
3
-He system, we realize that although this system has a relatively small dissociation energy, it has one vibrational level. Finally, the spectroscopic constants and fundamental rovibrational energy results were used to verify the stability of each system through the lifetime decomposition. |
| doi_str_mv | 10.1007/s00894-019-4023-6 |
| format | Article |
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3
) and noble gases (Ng=He, Ne, Ar, Kr and Xe). For the spectroscopic constant calculations, we used two different methods: Dunham and another one that use rovibrational energies (here calculated by discrete variable method). In both cases, we used the improved Lennard–Jones potential energy curves (PECs). These PECs, which describe very well van der Waals systems, were built using the dissociation and equilibrium distance obtained from experiments of crossed molecular beams. The spectroscopic constant results, obtained by both methods were in excellent agreement with each other for all NH
3
-Ng studied systems. Also in relation to NH
3
-He system, we realize that although this system has a relatively small dissociation energy, it has one vibrational level. Finally, the spectroscopic constants and fundamental rovibrational energy results were used to verify the stability of each system through the lifetime decomposition.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-019-4023-6</identifier><identifier>PMID: 31020415</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Ammonia ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Energy of dissociation ; Free energy ; Heat of formation ; Mathematical analysis ; Molecular beams ; Molecular Medicine ; Original Paper ; Potential energy ; Rare gases ; Spectroscopy ; Theoretical and Computational Chemistry ; VII Symposium on Electronic Structure and Molecular Dynamics – VII SeedMol</subject><ispartof>Journal of molecular modeling, 2019-05, Vol.25 (5), p.126-6, Article 126</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2019</rights><rights>Copyright Springer Nature B.V. 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c324t-f3abe087b0b7cf1cbc50a351781bec7511b4d8680aa008c217ad89be61ffdbd53</cites><orcidid>0000-0003-2588-5573</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-019-4023-6$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-019-4023-6$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,778,782,27907,27908,41471,42540,51302</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/31020415$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Sette, Camila D’Avila Braga</creatorcontrib><creatorcontrib>da Cunha, Thiago Ferreira</creatorcontrib><creatorcontrib>Kiametis, Alessandra Sofia</creatorcontrib><creatorcontrib>Martins, João Batista Lopes</creatorcontrib><creatorcontrib>Gargano, Ricardo</creatorcontrib><title>Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>In this work, we calculate the rovibrational energies and spectroscopic constants for the systems formed by ammonia (NH
3
) and noble gases (Ng=He, Ne, Ar, Kr and Xe). For the spectroscopic constant calculations, we used two different methods: Dunham and another one that use rovibrational energies (here calculated by discrete variable method). In both cases, we used the improved Lennard–Jones potential energy curves (PECs). These PECs, which describe very well van der Waals systems, were built using the dissociation and equilibrium distance obtained from experiments of crossed molecular beams. The spectroscopic constant results, obtained by both methods were in excellent agreement with each other for all NH
3
-Ng studied systems. Also in relation to NH
3
-He system, we realize that although this system has a relatively small dissociation energy, it has one vibrational level. Finally, the spectroscopic constants and fundamental rovibrational energy results were used to verify the stability of each system through the lifetime decomposition.</description><subject>Ammonia</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Energy of dissociation</subject><subject>Free energy</subject><subject>Heat of formation</subject><subject>Mathematical analysis</subject><subject>Molecular beams</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Potential energy</subject><subject>Rare gases</subject><subject>Spectroscopy</subject><subject>Theoretical and Computational Chemistry</subject><subject>VII Symposium on Electronic Structure and Molecular Dynamics – VII SeedMol</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp1kEFr2zAYhsXoWEKWH7BLMfSyi9vvkyVLPo6s3QqBXja2m5DkzyHBtlwrKc2_rzJ3LRR6koSe9_2kh7EvCJcIoK4igK5EDljlAniRlx_YHCqhc5lOZ2yOJULOKwEztoxxBwDIZSk5_8RmBQIHgXLO_n4_9rbb-pjZvs7iQH4_hujDcMxCkz3YPqtpzP5Y28bMh25o6ZGmXYhUnxjbdaHf2n_5PriWso2NFD-zj00K0fJ5XbDfN9e_Vj_z9d2P29W3de4LLvZ5U1hHoJUDp3yD3nkJtpCoNDrySiI6UetSg7Xpv56jsrWuHJXYNLWrZbFgX6feYQz3B4p7022jp7a1PYVDNJyjBFRK64RevEF34TD26XUnSmAhVKEShRPlk4g4UmOGcdvZ8WgQzMm8mcybZN6czJsyZc6fmw-uo_ol8d9zAvgExHTVb2h8Hf1-6xNCxo2X</recordid><startdate>20190501</startdate><enddate>20190501</enddate><creator>Sette, Camila D’Avila Braga</creator><creator>da Cunha, Thiago Ferreira</creator><creator>Kiametis, Alessandra Sofia</creator><creator>Martins, João Batista Lopes</creator><creator>Gargano, Ricardo</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0003-2588-5573</orcidid></search><sort><creationdate>20190501</creationdate><title>Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases</title><author>Sette, Camila D’Avila Braga ; da Cunha, Thiago Ferreira ; Kiametis, Alessandra Sofia ; Martins, João Batista Lopes ; Gargano, Ricardo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c324t-f3abe087b0b7cf1cbc50a351781bec7511b4d8680aa008c217ad89be61ffdbd53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Ammonia</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Energy of dissociation</topic><topic>Free energy</topic><topic>Heat of formation</topic><topic>Mathematical analysis</topic><topic>Molecular beams</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Potential energy</topic><topic>Rare gases</topic><topic>Spectroscopy</topic><topic>Theoretical and Computational Chemistry</topic><topic>VII Symposium on Electronic Structure and Molecular Dynamics – VII SeedMol</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sette, Camila D’Avila Braga</creatorcontrib><creatorcontrib>da Cunha, Thiago Ferreira</creatorcontrib><creatorcontrib>Kiametis, Alessandra Sofia</creatorcontrib><creatorcontrib>Martins, João Batista Lopes</creatorcontrib><creatorcontrib>Gargano, Ricardo</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sette, Camila D’Avila Braga</au><au>da Cunha, Thiago Ferreira</au><au>Kiametis, Alessandra Sofia</au><au>Martins, João Batista Lopes</au><au>Gargano, Ricardo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2019-05-01</date><risdate>2019</risdate><volume>25</volume><issue>5</issue><spage>126</spage><epage>6</epage><pages>126-6</pages><artnum>126</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>In this work, we calculate the rovibrational energies and spectroscopic constants for the systems formed by ammonia (NH
3
) and noble gases (Ng=He, Ne, Ar, Kr and Xe). For the spectroscopic constant calculations, we used two different methods: Dunham and another one that use rovibrational energies (here calculated by discrete variable method). In both cases, we used the improved Lennard–Jones potential energy curves (PECs). These PECs, which describe very well van der Waals systems, were built using the dissociation and equilibrium distance obtained from experiments of crossed molecular beams. The spectroscopic constant results, obtained by both methods were in excellent agreement with each other for all NH
3
-Ng studied systems. Also in relation to NH
3
-He system, we realize that although this system has a relatively small dissociation energy, it has one vibrational level. Finally, the spectroscopic constants and fundamental rovibrational energy results were used to verify the stability of each system through the lifetime decomposition.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>31020415</pmid><doi>10.1007/s00894-019-4023-6</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0003-2588-5573</orcidid></addata></record> |
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| subjects | Ammonia Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Energy of dissociation Free energy Heat of formation Mathematical analysis Molecular beams Molecular Medicine Original Paper Potential energy Rare gases Spectroscopy Theoretical and Computational Chemistry VII Symposium on Electronic Structure and Molecular Dynamics – VII SeedMol |
| title | Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases |
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