Rotational excitation of protonated hydrogen cyanide (HCNH+) by He atom at low temperature
We report on ab initio coupled-cluster calculations of the interaction potential energy surface for the HCNH + –He complex. The aug-cc-pVTZ Gaussian basis, to which is added a set of bond functions placed at mid-distance between HCNH + center of mass and He atom is used. The HCNH + bonds length are...
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| Veröffentlicht in: | Astrophysics and space science 2014, Vol.349 (1), p.171-179 |
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| container_title | Astrophysics and space science |
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| creator | Nkem, Christophe Hammami, Kamel Halalaw, Idriss Yacoub Owono Owono, Luc Calvin Jaidane, Nejm-Eddine |
| description | We report on ab initio coupled-cluster calculations of the interaction potential energy surface for the HCNH
+
–He complex. The aug-cc-pVTZ Gaussian basis, to which is added a set of bond functions placed at mid-distance between HCNH
+
center of mass and He atom is used. The HCNH
+
bonds length are set to their values at the equilibrium geometry, i.e.,
r
e
[HC]=1.0780 Å,
r
e
[CN]=1.1339 Å and
r
e
[NH]=1.0126 Å. The interaction energy presents a global minimum located
below the HCNH
+
–He dissociation limit. Using the interaction potential obtained, we have computed rotational excitation cross sections in the close-coupling approach and downward rate coefficients at low temperature (
T
≤120 K). It is expected that the data worked out in this study may be beneficial for further astrophysical investigations as well as laboratory experiments. |
| doi_str_mv | 10.1007/s10509-013-1600-5 |
| format | Article |
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+
–He complex. The aug-cc-pVTZ Gaussian basis, to which is added a set of bond functions placed at mid-distance between HCNH
+
center of mass and He atom is used. The HCNH
+
bonds length are set to their values at the equilibrium geometry, i.e.,
r
e
[HC]=1.0780 Å,
r
e
[CN]=1.1339 Å and
r
e
[NH]=1.0126 Å. The interaction energy presents a global minimum located
below the HCNH
+
–He dissociation limit. Using the interaction potential obtained, we have computed rotational excitation cross sections in the close-coupling approach and downward rate coefficients at low temperature (
T
≤120 K). It is expected that the data worked out in this study may be beneficial for further astrophysical investigations as well as laboratory experiments.</description><identifier>ISSN: 0004-640X</identifier><identifier>EISSN: 1572-946X</identifier><identifier>DOI: 10.1007/s10509-013-1600-5</identifier><language>eng</language><publisher>Dordrecht: Springer Netherlands</publisher><subject>Astrobiology ; Astronomy ; Astrophysics ; Astrophysics and Astroparticles ; Atomic properties ; Bonding ; Cosmology ; Cross sections ; Excitation ; Experiments ; Gaussian ; Hydrogen ; Low temperature ; Mathematical analysis ; Observations and Techniques ; Original Article ; Physics ; Physics and Astronomy ; Potential energy ; Space Exploration and Astronautics ; Space Sciences (including Extraterrestrial Physics ; Temperature ; Texts</subject><ispartof>Astrophysics and space science, 2014, Vol.349 (1), p.171-179</ispartof><rights>Springer Science+Business Media Dordrecht 2013</rights><rights>Springer Science+Business Media Dordrecht 2014</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c382t-b87ad08fd8f047b790a95d208b0877a7766d1d2e54fe590cf9e27d327783912f3</citedby><cites>FETCH-LOGICAL-c382t-b87ad08fd8f047b790a95d208b0877a7766d1d2e54fe590cf9e27d327783912f3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s10509-013-1600-5$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10509-013-1600-5$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Nkem, Christophe</creatorcontrib><creatorcontrib>Hammami, Kamel</creatorcontrib><creatorcontrib>Halalaw, Idriss Yacoub</creatorcontrib><creatorcontrib>Owono Owono, Luc Calvin</creatorcontrib><creatorcontrib>Jaidane, Nejm-Eddine</creatorcontrib><title>Rotational excitation of protonated hydrogen cyanide (HCNH+) by He atom at low temperature</title><title>Astrophysics and space science</title><addtitle>Astrophys Space Sci</addtitle><description>We report on ab initio coupled-cluster calculations of the interaction potential energy surface for the HCNH
+
–He complex. The aug-cc-pVTZ Gaussian basis, to which is added a set of bond functions placed at mid-distance between HCNH
+
center of mass and He atom is used. The HCNH
+
bonds length are set to their values at the equilibrium geometry, i.e.,
r
e
[HC]=1.0780 Å,
r
e
[CN]=1.1339 Å and
r
e
[NH]=1.0126 Å. The interaction energy presents a global minimum located
below the HCNH
+
–He dissociation limit. Using the interaction potential obtained, we have computed rotational excitation cross sections in the close-coupling approach and downward rate coefficients at low temperature (
T
≤120 K). It is expected that the data worked out in this study may be beneficial for further astrophysical investigations as well as laboratory experiments.</description><subject>Astrobiology</subject><subject>Astronomy</subject><subject>Astrophysics</subject><subject>Astrophysics and Astroparticles</subject><subject>Atomic properties</subject><subject>Bonding</subject><subject>Cosmology</subject><subject>Cross sections</subject><subject>Excitation</subject><subject>Experiments</subject><subject>Gaussian</subject><subject>Hydrogen</subject><subject>Low temperature</subject><subject>Mathematical analysis</subject><subject>Observations and Techniques</subject><subject>Original Article</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Potential energy</subject><subject>Space Exploration and Astronautics</subject><subject>Space Sciences (including Extraterrestrial Physics</subject><subject>Temperature</subject><subject>Texts</subject><issn>0004-640X</issn><issn>1572-946X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNqNkU1LAzEQhoMoWD9-gLeAF0VWJ9mPJEcpagVREIXiJaSb2bqy3dQkRfvvja4HEQQvM8zwvC_DvIQcMDhlAOIsMChBZcDyjFUAWblBRqwUPFNFNd0kIwAosqqA6TbZCeEljapSYkSe7l00sXW96Si-1-0wUNfQpXcxrSNa-ry23s2xp_Xa9K1FejQZ305OjulsTSdITXSLVGjn3mjExRK9iSuPe2SrMV3A_e--Sx4vLx7Gk-zm7up6fH6T1bnkMZtJYSzIxsoGCjETCowqLQc5AymEEaKqLLMcy6LBUkHdKOTC5lwImSvGm3yXHA2-6eLXFYaoF22osetMj24VNJNFKRMvq3-gCZNFxSGhh7_QF7fy6U1fFAMl85wlig1U7V0IHhu99O3C-LVmoD-D0UMwOgWjP4PRZdLwQRMS28_R_3D-U_QB3CKObw</recordid><startdate>2014</startdate><enddate>2014</enddate><creator>Nkem, Christophe</creator><creator>Hammami, Kamel</creator><creator>Halalaw, Idriss Yacoub</creator><creator>Owono Owono, Luc Calvin</creator><creator>Jaidane, Nejm-Eddine</creator><general>Springer Netherlands</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7TG</scope><scope>7XB</scope><scope>88I</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FK</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>GNUQQ</scope><scope>H8D</scope><scope>HCIFZ</scope><scope>KL.</scope><scope>L7M</scope><scope>M2P</scope><scope>P5Z</scope><scope>P62</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>Q9U</scope></search><sort><creationdate>2014</creationdate><title>Rotational excitation of protonated hydrogen cyanide (HCNH+) by He atom at low temperature</title><author>Nkem, Christophe ; Hammami, Kamel ; Halalaw, Idriss Yacoub ; Owono Owono, Luc Calvin ; Jaidane, Nejm-Eddine</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c382t-b87ad08fd8f047b790a95d208b0877a7766d1d2e54fe590cf9e27d327783912f3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>Astrobiology</topic><topic>Astronomy</topic><topic>Astrophysics</topic><topic>Astrophysics and Astroparticles</topic><topic>Atomic properties</topic><topic>Bonding</topic><topic>Cosmology</topic><topic>Cross sections</topic><topic>Excitation</topic><topic>Experiments</topic><topic>Gaussian</topic><topic>Hydrogen</topic><topic>Low temperature</topic><topic>Mathematical analysis</topic><topic>Observations and Techniques</topic><topic>Original Article</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Potential energy</topic><topic>Space Exploration and Astronautics</topic><topic>Space Sciences (including Extraterrestrial Physics</topic><topic>Temperature</topic><topic>Texts</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Nkem, Christophe</creatorcontrib><creatorcontrib>Hammami, Kamel</creatorcontrib><creatorcontrib>Halalaw, Idriss Yacoub</creatorcontrib><creatorcontrib>Owono Owono, Luc Calvin</creatorcontrib><creatorcontrib>Jaidane, Nejm-Eddine</creatorcontrib><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Meteorological & Geoastrophysical Abstracts</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Science Database (Alumni Edition)</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>ProQuest Central Student</collection><collection>Aerospace Database</collection><collection>SciTech Premium Collection</collection><collection>Meteorological & Geoastrophysical Abstracts - Academic</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Science Database</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central Basic</collection><jtitle>Astrophysics and space science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Nkem, Christophe</au><au>Hammami, Kamel</au><au>Halalaw, Idriss Yacoub</au><au>Owono Owono, Luc Calvin</au><au>Jaidane, Nejm-Eddine</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Rotational excitation of protonated hydrogen cyanide (HCNH+) by He atom at low temperature</atitle><jtitle>Astrophysics and space science</jtitle><stitle>Astrophys Space Sci</stitle><date>2014</date><risdate>2014</risdate><volume>349</volume><issue>1</issue><spage>171</spage><epage>179</epage><pages>171-179</pages><issn>0004-640X</issn><eissn>1572-946X</eissn><abstract>We report on ab initio coupled-cluster calculations of the interaction potential energy surface for the HCNH
+
–He complex. The aug-cc-pVTZ Gaussian basis, to which is added a set of bond functions placed at mid-distance between HCNH
+
center of mass and He atom is used. The HCNH
+
bonds length are set to their values at the equilibrium geometry, i.e.,
r
e
[HC]=1.0780 Å,
r
e
[CN]=1.1339 Å and
r
e
[NH]=1.0126 Å. The interaction energy presents a global minimum located
below the HCNH
+
–He dissociation limit. Using the interaction potential obtained, we have computed rotational excitation cross sections in the close-coupling approach and downward rate coefficients at low temperature (
T
≤120 K). It is expected that the data worked out in this study may be beneficial for further astrophysical investigations as well as laboratory experiments.</abstract><cop>Dordrecht</cop><pub>Springer Netherlands</pub><doi>10.1007/s10509-013-1600-5</doi><tpages>9</tpages></addata></record> |
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| subjects | Astrobiology Astronomy Astrophysics Astrophysics and Astroparticles Atomic properties Bonding Cosmology Cross sections Excitation Experiments Gaussian Hydrogen Low temperature Mathematical analysis Observations and Techniques Original Article Physics Physics and Astronomy Potential energy Space Exploration and Astronautics Space Sciences (including Extraterrestrial Physics Temperature Texts |
| title | Rotational excitation of protonated hydrogen cyanide (HCNH+) by He atom at low temperature |
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