{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,21]],"date-time":"2025-09-21T17:10:43Z","timestamp":1758474643975},"reference-count":72,"publisher":"AIP Publishing","issue":"9","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[1986,11,1]]},"abstract":"<jats:p>A b\u2008initio molecular orbital theory is used to examine the singlet and triplet potential energy surfaces for the CH2N+ system. The results confirm those of earlier studies which suggested that the singlet H2NC+ isomer could be formed via the corresponding triplet isomer. Also, it is shown that the reaction HCN++H2 might lead to this metastable isomer without invoking the triplet species. The best test of the hypothesis that this molecule can be formed by gas phase, ion molecule reactions and may be an important precursor in the interstellar synthesis of HCN and HNC is to search for it in space. To this end, theoretical predictions are made of its rotational frequencies and its vibrational frequencies and intensities to serve as a guide to laboratory spectroscopists and radioastronomers.<\/jats:p>","DOI":"10.1063\/1.451683","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T13:08:03Z","timestamp":1027688883000},"page":"5194-5199","update-policy":"http:\/\/dx.doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":19,"title":["Is N-protonated hydrogen isocyanide, H2NC+, an observable interstellar species?"],"prefix":"10.1063","volume":"85","author":[{"given":"D. J.","family":"DeFrees","sequence":"first","affiliation":[{"name":"Molecular Research Institute, Palo Alto, California 94304"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"J. S.","family":"Binkley","sequence":"additional","affiliation":[{"name":"Sandia National Laboratory, Scientific Computing Division 8233, Livermore, California 94550"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M. J.","family":"Frisch","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of California, Berkeley, California 94720"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"A. D.","family":"McLean","sequence":"additional","affiliation":[{"name":"IBM Almaden Research Center, San Jose, California 95120-6099"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","reference":[{"key":"2024021003481788000_r1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1086\/190665","volume":"43","year":"1980","journal-title":"Astrophys. J. Suppl."},{"key":"2024021003481788000_r1a","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1086\/190780","volume":"48","year":"1982","journal-title":"Astrophys. J. Suppl."},{"key":"2024021003481788000_r1b","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1086\/190982","volume":"56","year":"1984","journal-title":"Astrophys. J. Suppl."},{"key":"2024021003481788000_r2","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1086\/152681","volume":"188","year":"1974","journal-title":"Astrophys. J."},{"key":"2024021003481788000_r3","doi-asserted-by":"crossref","first-page":"L47","DOI":"10.1086\/180664","volume":"163","year":"1971","journal-title":"Astrophys. Lett."},{"key":"2024021003481788000_r4","first-page":"388","volume":"3","year":"1971","journal-title":"Bull. Am. Astron. Soc."},{"key":"2024021003481788000_r4a","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1111\/j.1749-6632.1972.tb12687.x","volume":"194","year":"1972","journal-title":"Ann. N. Y. Acad. Sci."},{"key":"2024021003481788000_r4b","first-page":"227","volume":"4","year":"1972","journal-title":"Bull. Am. Astron. Soc."},{"key":"2024021003481788000_r4c","doi-asserted-by":"crossref","first-page":"L19","DOI":"10.1086\/181279","volume":"184","year":"1973","journal-title":"Astrophys. J. Lett."},{"key":"2024021003481788000_r4d","doi-asserted-by":"crossref","first-page":"L143","DOI":"10.1086\/182074","volume":"204","year":"1976","journal-title":"Astrophys. J. Lett."},{"key":"2024021003481788000_r5","doi-asserted-by":"crossref","first-page":"508","DOI":"10.1086\/156163","volume":"222","year":"1978","journal-title":"Astrophys. J."},{"key":"2024021003481788000_r6","doi-asserted-by":"crossref","first-page":"321","DOI":"10.1021\/j100392a006","volume":"86","year":"1982","journal-title":"J. Phys. Chem."},{"key":"2024021003481788000_r7","doi-asserted-by":"crossref","first-page":"L148","DOI":"10.1086\/156476","volume":"225","year":"1978","journal-title":"Astrophys. J. Lett."},{"key":"2024021003481788000_r7a","doi-asserted-by":"crossref","first-page":"524","DOI":"10.1086\/159312","volume":"249","year":"1981","journal-title":"Astrophys. J."},{"key":"2024021003481788000_r7b","doi-asserted-by":"crossref","first-page":"516","DOI":"10.1086\/162229","volume":"282","year":"1984","journal-title":"Astrophys. J."},{"key":"2024021003481788000_r8","doi-asserted-by":"crossref","first-page":"L31","DOI":"10.1086\/184631","volume":"302","year":"1986","journal-title":"Astrophys. J. Lett."},{"key":"2024021003481788000_r8a"},{"key":"2024021003481788000_r9","doi-asserted-by":"crossref","first-page":"3911","DOI":"10.1063\/1.447173","volume":"80","year":"1984","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r10","doi-asserted-by":"crossref","first-page":"3703","DOI":"10.1063\/1.449126","volume":"83","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r11","doi-asserted-by":"crossref","first-page":"2977","DOI":"10.1063\/1.447009","volume":"80","year":"1984","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r11a","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1063\/1.448805","volume":"82","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r11b","doi-asserted-by":"crossref","first-page":"382","DOI":"10.1016\/0009-2614(86)85038-2","volume":"124","year":"1986","journal-title":"Chem. Phys. Lett."},{"key":"2024021003481788000_r12","doi-asserted-by":"crossref","first-page":"L171","DOI":"10.1086\/183347","volume":"240","year":"1980","journal-title":"Astrophys. J. Lett."},{"key":"2024021003481788000_r12a","doi-asserted-by":"crossref","first-page":"376","DOI":"10.1086\/159997","volume":"257","year":"1982","journal-title":"Astrophys. J."},{"key":"2024021003481788000_r12b","doi-asserted-by":"crossref","first-page":"3720","DOI":"10.1063\/1.447149","volume":"80","year":"1984","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r13","doi-asserted-by":"crossref","first-page":"4350","DOI":"10.1021\/ja00300a056","volume":"107","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"2024021003481788000_r14","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1086\/156936","volume":"229","year":"1979","journal-title":"Astrophys. J."},{"key":"2024021003481788000_r15","doi-asserted-by":"crossref","first-page":"236","DOI":"10.1086\/163229","volume":"293","year":"1985","journal-title":"Astrophys. J."},{"key":"2024021003481788000_r16"},{"key":"2024021003481788000_r17","doi-asserted-by":"crossref","first-page":"3255","DOI":"10.1063\/1.440520","volume":"73","year":"1980","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r18"},{"key":"2024021003481788000_r19","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1103\/PhysRev.46.618","volume":"46","year":"1934","journal-title":"Phys. Rev."},{"key":"2024021003481788000_r19a","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/qua.560100102","volume":"10","year":"1976","journal-title":"Int. J. Quantum Chem. Symp."},{"key":"2024021003481788000_r20","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1007\/BF00533485","volume":"28","year":"1973","journal-title":"Theor. Chim. Acta"},{"key":"2024021003481788000_r21","doi-asserted-by":"crossref","first-page":"4085","DOI":"10.1021\/ja00509a013","volume":"101","year":"1979","journal-title":"J. Am. Chem. Soc."},{"key":"2024021003481788000_r21a","first-page":"2513","volume":"102","year":"1980","journal-title":"J. Am. Chem. Soc."},{"key":"2024021003481788000_r22","doi-asserted-by":"crossref","first-page":"3394","DOI":"10.1021\/j100462a017","volume":"84","year":"1980","journal-title":"J. Phys. Chem."},{"key":"2024021003481788000_r23","first-page":"225","volume":"3","year":"1979","journal-title":"Int. J. Quantum Chem. Symp."},{"key":"2024021003481788000_r24","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1063\/1.448805","volume":"82","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r25","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1002\/qua.560140109","volume":"14","year":"1978","journal-title":"Int. J. Quantum Chem. Symp."},{"key":"2024021003481788000_r25a","doi-asserted-by":"crossref","first-page":"4244","DOI":"10.1063\/1.439657","volume":"72","year":"1980","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r26","doi-asserted-by":"crossref","first-page":"650","DOI":"10.1063\/1.438955","volume":"72","year":"1980","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r27","doi-asserted-by":"crossref","first-page":"1467","DOI":"10.1021\/j150611a003","volume":"85","year":"1981","journal-title":"J. Phys. Chem."},{"key":"2024021003481788000_r27a","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1016\/0009-2614(82)80319-9","volume":"85","year":"1982","journal-title":"Chem. Phys. Lett."},{"key":"2024021003481788000_r28","doi-asserted-by":"crossref","first-page":"1882","DOI":"10.1063\/1.447861","volume":"81","year":"1984","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r29","doi-asserted-by":"crossref","first-page":"408","DOI":"10.1016\/0022-2852(86)90164-5","volume":"117","year":"1986","journal-title":"J. Mol. Spectrosc."},{"key":"2024021003481788000_r30","doi-asserted-by":"crossref","first-page":"2262","DOI":"10.1063\/1.450389","volume":"84","year":"1986","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r31","doi-asserted-by":"crossref","first-page":"5047","DOI":"10.1021\/ja00330a001","volume":"106","year":"1984","journal-title":"J. Am. Chem. Soc."},{"key":"2024021003481788000_r31a","first-page":"267","volume":"43","year":"1978","journal-title":"J. Mol. Spectrosc."},{"key":"2024021003481788000_r32","doi-asserted-by":"crossref","first-page":"L49","DOI":"10.1086\/184489","volume":"293","year":"1985","journal-title":"Astrophys. J. Lett."},{"key":"2024021003481788000_r33","doi-asserted-by":"crossref","first-page":"619","DOI":"10.1063\/1.555605","volume":"8","year":"1979","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"2024021003481788000_r34"},{"key":"2024021003481788000_r35"},{"key":"2024021003481788000_r36"},{"key":"2024021003481788000_r37","doi-asserted-by":"crossref","first-page":"2274","DOI":"10.1143\/JPSJ.15.2274","volume":"15","year":"1960","journal-title":"J. Phys. Soc. Jpn."},{"key":"2024021003481788000_r38","doi-asserted-by":"crossref","first-page":"5576","DOI":"10.1021\/ja00385a002","volume":"104","year":"1982","journal-title":"J. Am. Chem. Soc."},{"key":"2024021003481788000_r38a","first-page":"3745","volume":"105","year":"1983","journal-title":"J. Am. Chem. Soc."},{"key":"2024021003481788000_r39","doi-asserted-by":"crossref","first-page":"695","DOI":"10.1063\/1.555719","volume":"13","year":"1984","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"2024021003481788000_r40","doi-asserted-by":"crossref","first-page":"695","DOI":"10.1063\/1.555666","volume":"11","year":"1982","journal-title":"J. Phys. Chem. Ref. Data"},{"issue":"1","key":"2024021003481788000_r41","volume":"6","year":"1977","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"2024021003481788000_r42"},{"key":"2024021003481788000_r43","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1086\/153031","volume":"192","year":"1974","journal-title":"Astrophys. J."},{"key":"2024021003481788000_r43a","doi-asserted-by":"crossref","first-page":"456","DOI":"10.1038\/274456a0","volume":"274","year":"1978","journal-title":"Nature"},{"key":"2024021003481788000_r43b","doi-asserted-by":"crossref","first-page":"288","DOI":"10.1021\/ar50140a004","volume":"12","year":"1979","journal-title":"Acc. Chem. Res."},{"key":"2024021003481788000_r44","doi-asserted-by":"crossref","first-page":"5251","DOI":"10.1063\/1.445713","volume":"79","year":"1983","journal-title":"J. Chem. Phys."},{"key":"2024021003481788000_r45","doi-asserted-by":"crossref","first-page":"1344","DOI":"10.1103\/PhysRevLett.48.1344","volume":"48","year":"1982","journal-title":"Phys. Rev. Lett."},{"key":"2024021003481788000_r45a","first-page":"1768","volume":"48","year":"1982","journal-title":"Phys. Rev. Lett."},{"key":"2024021003481788000_r46","doi-asserted-by":"crossref","first-page":"392","DOI":"10.1086\/164084","volume":"303","year":"1986","journal-title":"Astrophys. J."},{"key":"2024021003481788000_r47","first-page":"227","volume":"130","year":"1984","journal-title":"Astron. Astrophys."},{"key":"2024021003481788000_r48","doi-asserted-by":"crossref","first-page":"819","DOI":"10.1086\/191102","volume":"60","year":"1986","journal-title":"Astrophys. J. Suppl."},{"key":"2024021003481788000_r49","doi-asserted-by":"crossref","first-page":"341","DOI":"10.1086\/191045","volume":"58","year":"1985","journal-title":"Astrophys. J. Suppl."},{"key":"2024021003481788000_r50"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/85\/9\/5194\/18960563\/5194_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/85\/9\/5194\/18960563\/5194_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,10]],"date-time":"2024-02-10T05:06:43Z","timestamp":1707541603000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/85\/9\/5194\/93242\/Is-N-protonated-hydrogen-isocyanide-H2NC-an"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1986,11,1]]},"references-count":72,"journal-issue":{"issue":"9","published-print":{"date-parts":[[1986,11,1]]}},"URL":"https:\/\/doi.org\/10.1063\/1.451683","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[1986,11,1]]},"published":{"date-parts":[[1986,11,1]]}}}