COMPUTATIONAL PREDICTION OF THE SPECTROSCOPIC PARAMETERS OF METHANEDIOL, AN ELUSIVE MOLECULE FOR INTERSTELLAR DETECTION
The molecular structure of methanediol has been investigated by means of quantum chemical calculations. Two conformers, corresponding to C sub(2) and Cs symmetries, respectively, were considered. The C sub(2) conformer is found to lie about 1.7 (at 298 K) or 2.3 (at 0 K) kcal mol super(-1) below the...
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| Veröffentlicht in: | The Astrophysical journal 2014-04, Vol.784 (2), p.1-7 |
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| creator | Barrientos, Carmen Redondo, Pilar Martinez, Henar LARGO, ANTONIO |
| description | The molecular structure of methanediol has been investigated by means of quantum chemical calculations. Two conformers, corresponding to C sub(2) and Cs symmetries, respectively, were considered. The C sub(2) conformer is found to lie about 1.7 (at 298 K) or 2.3 (at 0 K) kcal mol super(-1) below the Cs conformer. Predictions for their rotational constants, vibrational frequencies, IR intensities, and dipole moments have been provided. The lowest-lying isomer has a very low dipole moment, around 0.03 D, whereas the C sub(v) conformer has a relatively high dipole moment, namely, 2.7 D. The barrier for the Cs[arrowright] C sub(2) process is predicted to be around 0.7-1 kcal mol super(-1). Based on the energetic results the proportion of the C sub(s) conformer is likely to be negligible under low temperature conditions, such as in the interstellar medium. Therefore, it is predicted that detection by radioastronomy of methanediol would be rather unlikely. |
| doi_str_mv | 10.1088/0004-637X/784/2/132 |
| format | Article |
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Two conformers, corresponding to C sub(2) and Cs symmetries, respectively, were considered. The C sub(2) conformer is found to lie about 1.7 (at 298 K) or 2.3 (at 0 K) kcal mol super(-1) below the Cs conformer. Predictions for their rotational constants, vibrational frequencies, IR intensities, and dipole moments have been provided. The lowest-lying isomer has a very low dipole moment, around 0.03 D, whereas the C sub(v) conformer has a relatively high dipole moment, namely, 2.7 D. The barrier for the Cs[arrowright] C sub(2) process is predicted to be around 0.7-1 kcal mol super(-1). Based on the energetic results the proportion of the C sub(s) conformer is likely to be negligible under low temperature conditions, such as in the interstellar medium. Therefore, it is predicted that detection by radioastronomy of methanediol would be rather unlikely.</description><identifier>ISSN: 0004-637X</identifier><identifier>EISSN: 1538-4357</identifier><identifier>DOI: 10.1088/0004-637X/784/2/132</identifier><language>eng</language><publisher>United States</publisher><subject>ASTROPHYSICS, COSMOLOGY AND ASTRONOMY ; ATOMIC AND MOLECULAR PHYSICS ; Constants ; DETECTION ; Dipole moment ; DIPOLE MOMENTS ; INFRARED RADIATION ; Interstellar ; Interstellar matter ; INTERSTELLAR SPACE ; Isomers ; Mathematical analysis ; MOLECULAR STRUCTURE ; MOLECULES ; Quantum chemistry ; RADIOASTRONOMY ; Rotational ; SIMULATION ; SYMMETRY</subject><ispartof>The Astrophysical journal, 2014-04, Vol.784 (2), p.1-7</ispartof><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c388t-83942ac397ee8d08c33fb05e36e30682f20081a0a5f3e808f006792c49b641463</citedby><cites>FETCH-LOGICAL-c388t-83942ac397ee8d08c33fb05e36e30682f20081a0a5f3e808f006792c49b641463</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,776,780,881,27901,27902</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/22357253$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Barrientos, Carmen</creatorcontrib><creatorcontrib>Redondo, Pilar</creatorcontrib><creatorcontrib>Martinez, Henar</creatorcontrib><creatorcontrib>LARGO, ANTONIO</creatorcontrib><title>COMPUTATIONAL PREDICTION OF THE SPECTROSCOPIC PARAMETERS OF METHANEDIOL, AN ELUSIVE MOLECULE FOR INTERSTELLAR DETECTION</title><title>The Astrophysical journal</title><description>The molecular structure of methanediol has been investigated by means of quantum chemical calculations. Two conformers, corresponding to C sub(2) and Cs symmetries, respectively, were considered. The C sub(2) conformer is found to lie about 1.7 (at 298 K) or 2.3 (at 0 K) kcal mol super(-1) below the Cs conformer. Predictions for their rotational constants, vibrational frequencies, IR intensities, and dipole moments have been provided. The lowest-lying isomer has a very low dipole moment, around 0.03 D, whereas the C sub(v) conformer has a relatively high dipole moment, namely, 2.7 D. The barrier for the Cs[arrowright] C sub(2) process is predicted to be around 0.7-1 kcal mol super(-1). Based on the energetic results the proportion of the C sub(s) conformer is likely to be negligible under low temperature conditions, such as in the interstellar medium. Therefore, it is predicted that detection by radioastronomy of methanediol would be rather unlikely.</description><subject>ASTROPHYSICS, COSMOLOGY AND ASTRONOMY</subject><subject>ATOMIC AND MOLECULAR PHYSICS</subject><subject>Constants</subject><subject>DETECTION</subject><subject>Dipole moment</subject><subject>DIPOLE MOMENTS</subject><subject>INFRARED RADIATION</subject><subject>Interstellar</subject><subject>Interstellar matter</subject><subject>INTERSTELLAR SPACE</subject><subject>Isomers</subject><subject>Mathematical analysis</subject><subject>MOLECULAR STRUCTURE</subject><subject>MOLECULES</subject><subject>Quantum chemistry</subject><subject>RADIOASTRONOMY</subject><subject>Rotational</subject><subject>SIMULATION</subject><subject>SYMMETRY</subject><issn>0004-637X</issn><issn>1538-4357</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNqNkcGO0zAQhi0EEmXhCbhY4sKBbMeeJHaOUdalkdw6SlPEzcoaRxR1myXOCvH2OFvEmdPMaL75D_MR8p7BLQMp1wCQJjmKr2sh0zVfM-QvyIplKJMUM_GSrP4Rr8mbEH4sIy-KFflVmV1z7MquNvtS06ZVd3W1DNRsaLdV9NCoqmvNoTJNXdGmbMud6lR7WPax25b7eGH0J1ruqdLHQ_1F0Z3RqjpqRTempfV-wTulddnSu3j7HP-WvBr6c_Dv_tYbctyortom2nyuq1InDqWcE4lFynuHhfBefgPpEId7yDzmHiGXfOAAkvXQZwN6CXIAyEXBXVrc5ylLc7whH665Y5hPNrjT7N13N14u3s2W8_gcnmGkPl6px2n8-eTDbB9Owfnzub_48SlYJjAG5wzFf6CMCwEMiojiFXXTGMLkB_s4nR766bdlYBdvdtFgFys2erPcRm_4B_MJfxQ</recordid><startdate>20140401</startdate><enddate>20140401</enddate><creator>Barrientos, Carmen</creator><creator>Redondo, Pilar</creator><creator>Martinez, Henar</creator><creator>LARGO, ANTONIO</creator><scope>AAYXX</scope><scope>CITATION</scope><scope>7TG</scope><scope>KL.</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>OTOTI</scope></search><sort><creationdate>20140401</creationdate><title>COMPUTATIONAL PREDICTION OF THE SPECTROSCOPIC PARAMETERS OF METHANEDIOL, AN ELUSIVE MOLECULE FOR INTERSTELLAR DETECTION</title><author>Barrientos, Carmen ; Redondo, Pilar ; Martinez, Henar ; LARGO, ANTONIO</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c388t-83942ac397ee8d08c33fb05e36e30682f20081a0a5f3e808f006792c49b641463</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2014</creationdate><topic>ASTROPHYSICS, COSMOLOGY AND ASTRONOMY</topic><topic>ATOMIC AND MOLECULAR PHYSICS</topic><topic>Constants</topic><topic>DETECTION</topic><topic>Dipole moment</topic><topic>DIPOLE MOMENTS</topic><topic>INFRARED RADIATION</topic><topic>Interstellar</topic><topic>Interstellar matter</topic><topic>INTERSTELLAR SPACE</topic><topic>Isomers</topic><topic>Mathematical analysis</topic><topic>MOLECULAR STRUCTURE</topic><topic>MOLECULES</topic><topic>Quantum chemistry</topic><topic>RADIOASTRONOMY</topic><topic>Rotational</topic><topic>SIMULATION</topic><topic>SYMMETRY</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Barrientos, Carmen</creatorcontrib><creatorcontrib>Redondo, Pilar</creatorcontrib><creatorcontrib>Martinez, Henar</creatorcontrib><creatorcontrib>LARGO, ANTONIO</creatorcontrib><collection>CrossRef</collection><collection>Meteorological & Geoastrophysical Abstracts</collection><collection>Meteorological & Geoastrophysical Abstracts - Academic</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>OSTI.GOV</collection><jtitle>The Astrophysical journal</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Barrientos, Carmen</au><au>Redondo, Pilar</au><au>Martinez, Henar</au><au>LARGO, ANTONIO</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>COMPUTATIONAL PREDICTION OF THE SPECTROSCOPIC PARAMETERS OF METHANEDIOL, AN ELUSIVE MOLECULE FOR INTERSTELLAR DETECTION</atitle><jtitle>The Astrophysical journal</jtitle><date>2014-04-01</date><risdate>2014</risdate><volume>784</volume><issue>2</issue><spage>1</spage><epage>7</epage><pages>1-7</pages><issn>0004-637X</issn><eissn>1538-4357</eissn><abstract>The molecular structure of methanediol has been investigated by means of quantum chemical calculations. Two conformers, corresponding to C sub(2) and Cs symmetries, respectively, were considered. The C sub(2) conformer is found to lie about 1.7 (at 298 K) or 2.3 (at 0 K) kcal mol super(-1) below the Cs conformer. Predictions for their rotational constants, vibrational frequencies, IR intensities, and dipole moments have been provided. The lowest-lying isomer has a very low dipole moment, around 0.03 D, whereas the C sub(v) conformer has a relatively high dipole moment, namely, 2.7 D. The barrier for the Cs[arrowright] C sub(2) process is predicted to be around 0.7-1 kcal mol super(-1). Based on the energetic results the proportion of the C sub(s) conformer is likely to be negligible under low temperature conditions, such as in the interstellar medium. Therefore, it is predicted that detection by radioastronomy of methanediol would be rather unlikely.</abstract><cop>United States</cop><doi>10.1088/0004-637X/784/2/132</doi><tpages>7</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | ASTROPHYSICS, COSMOLOGY AND ASTRONOMY ATOMIC AND MOLECULAR PHYSICS Constants DETECTION Dipole moment DIPOLE MOMENTS INFRARED RADIATION Interstellar Interstellar matter INTERSTELLAR SPACE Isomers Mathematical analysis MOLECULAR STRUCTURE MOLECULES Quantum chemistry RADIOASTRONOMY Rotational SIMULATION SYMMETRY |
| title | COMPUTATIONAL PREDICTION OF THE SPECTROSCOPIC PARAMETERS OF METHANEDIOL, AN ELUSIVE MOLECULE FOR INTERSTELLAR DETECTION |
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