Activation of D2 by Neodymium Cation (Nd+): Bond Energy of NdH+ and Mechanistic Insights through Experimental and Theoretical Studies
The kinetic-energy-dependent cross section for the reaction of Nd+ with D2 was studied by using a guided ion beam tandem mass spectrometer. The formation of NdD+ is endothermic, and analysis of the reaction cross section gave an NdH+ 0 K bond dissociation energy (BDE) of 1.99 ± 0.06 eV. Theoretical...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2021-04, Vol.125 (14), p.2999-3008 |
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| container_title | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory |
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| creator | Ghiassee, Maryam Armentrout, P. B |
| description | The kinetic-energy-dependent cross section for the reaction of Nd+ with D2 was studied by using a guided ion beam tandem mass spectrometer. The formation of NdD+ is endothermic, and analysis of the reaction cross section gave an NdH+ 0 K bond dissociation energy (BDE) of 1.99 ± 0.06 eV. Theoretical calculations for the NdH+ BDE were performed for comparison with the experimental thermochemistry and generally gave accurate results. Additionally, relaxed potential energy surfaces for NdH2 + were performed, and no strongly bound dihydride intermediate was located. The Nd+ + D2 reactivity and BDE of NdH+ are compared with analogous results for the lanthanide cations La+, Ce+, Pr+, Sm+, Gd+, and Lu+ to establish periodic trends and insight into the role of the electronic configurations on this reactivity and the lanthanide hydride cation bond strengths. |
| doi_str_mv | 10.1021/acs.jpca.1c01766 |
| format | Article |
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B</creator><creatorcontrib>Ghiassee, Maryam ; Armentrout, P. B</creatorcontrib><description>The kinetic-energy-dependent cross section for the reaction of Nd+ with D2 was studied by using a guided ion beam tandem mass spectrometer. The formation of NdD+ is endothermic, and analysis of the reaction cross section gave an NdH+ 0 K bond dissociation energy (BDE) of 1.99 ± 0.06 eV. Theoretical calculations for the NdH+ BDE were performed for comparison with the experimental thermochemistry and generally gave accurate results. Additionally, relaxed potential energy surfaces for NdH2 + were performed, and no strongly bound dihydride intermediate was located. The Nd+ + D2 reactivity and BDE of NdH+ are compared with analogous results for the lanthanide cations La+, Ce+, Pr+, Sm+, Gd+, and Lu+ to establish periodic trends and insight into the role of the electronic configurations on this reactivity and the lanthanide hydride cation bond strengths.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/acs.jpca.1c01766</identifier><language>eng</language><publisher>American Chemical Society</publisher><subject>A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters</subject><ispartof>The journal of physical chemistry. 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B</creatorcontrib><title>Activation of D2 by Neodymium Cation (Nd+): Bond Energy of NdH+ and Mechanistic Insights through Experimental and Theoretical Studies</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>The kinetic-energy-dependent cross section for the reaction of Nd+ with D2 was studied by using a guided ion beam tandem mass spectrometer. The formation of NdD+ is endothermic, and analysis of the reaction cross section gave an NdH+ 0 K bond dissociation energy (BDE) of 1.99 ± 0.06 eV. Theoretical calculations for the NdH+ BDE were performed for comparison with the experimental thermochemistry and generally gave accurate results. Additionally, relaxed potential energy surfaces for NdH2 + were performed, and no strongly bound dihydride intermediate was located. The Nd+ + D2 reactivity and BDE of NdH+ are compared with analogous results for the lanthanide cations La+, Ce+, Pr+, Sm+, Gd+, and Lu+ to establish periodic trends and insight into the role of the electronic configurations on this reactivity and the lanthanide hydride cation bond strengths.</description><subject>A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters</subject><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNotkM9PwjAUgBejiYjePfaIwWHfyrbWGyIKCeIB7kvXdqxka3HdjPwB_t8W8PDyfn15efmC4B7wCHAET1y40W4v-AgEhjRJLoIexBEO4wjiS19jysI4Iew6uHFuhzEGEo17we9EtPqbt9oaZAv0GqH8gFbKykOtuxpNz5vBSg4fntGLNRLNjGq2hyO8kvMh4n70oUTJjXatFmhhnN6WrUNt2dhuW6LZz141ulam5dWJ3pTKNsqzvl-3ndTK3QZXBa-cuvvP_WD9NttM5-Hy830xnSxDnmIaSspixgVPmVAMUyUgZ0DyFDiJJCQyZbzAwHOCScF9QA6RKogcY0oVjUk_GJyv7hv71SnXZrV2QlUVN8p2LotiDzIClHr08Yx6rdnOdo3xb2WAs6Pr7DT0rrN_1-QPMBJz-g</recordid><startdate>20210415</startdate><enddate>20210415</enddate><creator>Ghiassee, Maryam</creator><creator>Armentrout, P. 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A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ghiassee, Maryam</au><au>Armentrout, P. B</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Activation of D2 by Neodymium Cation (Nd+): Bond Energy of NdH+ and Mechanistic Insights through Experimental and Theoretical Studies</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>2021-04-15</date><risdate>2021</risdate><volume>125</volume><issue>14</issue><spage>2999</spage><epage>3008</epage><pages>2999-3008</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>The kinetic-energy-dependent cross section for the reaction of Nd+ with D2 was studied by using a guided ion beam tandem mass spectrometer. The formation of NdD+ is endothermic, and analysis of the reaction cross section gave an NdH+ 0 K bond dissociation energy (BDE) of 1.99 ± 0.06 eV. Theoretical calculations for the NdH+ BDE were performed for comparison with the experimental thermochemistry and generally gave accurate results. Additionally, relaxed potential energy surfaces for NdH2 + were performed, and no strongly bound dihydride intermediate was located. The Nd+ + D2 reactivity and BDE of NdH+ are compared with analogous results for the lanthanide cations La+, Ce+, Pr+, Sm+, Gd+, and Lu+ to establish periodic trends and insight into the role of the electronic configurations on this reactivity and the lanthanide hydride cation bond strengths.</abstract><pub>American Chemical Society</pub><doi>10.1021/acs.jpca.1c01766</doi><tpages>10</tpages><orcidid>https://orcid.org/0000-0003-2953-6039</orcidid></addata></record> |
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| subjects | A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters |
| title | Activation of D2 by Neodymium Cation (Nd+): Bond Energy of NdH+ and Mechanistic Insights through Experimental and Theoretical Studies |
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