A theoretical spectroscopic study of HeI and HeBr
Highly accurate potential energy functions for the HeI and HeBr molecules have been calculated using an ab initio treatment that included basis set extrapolation to the complete basis set, as well as spin-orbit coupling in the ground 2sigma+ and first 2pi excited doublet states. The rovibronic bound...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2005-04, Vol.7 (8), p.1694-1699 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | LEONARD, C LE QUERE, F PETERSON, K. A |
| description | Highly accurate potential energy functions for the HeI and HeBr molecules have been calculated using an ab initio treatment that included basis set extrapolation to the complete basis set, as well as spin-orbit coupling in the ground 2sigma+ and first 2pi excited doublet states. The rovibronic bound state energies and resonance lifetimes were also evaluated by a Prony analysis of the autocorrelation function of the evolving wave packet. |
| doi_str_mv | 10.1039/b501253h |
| format | Article |
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The rovibronic bound state energies and resonance lifetimes were also evaluated by a Prony analysis of the autocorrelation function of the evolving wave packet.</description><subject>Algorithms</subject><subject>Bromine - chemistry</subject><subject>Chemical Sciences</subject><subject>Chemistry</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><subject>Helium - chemistry</subject><subject>Iodine - chemistry</subject><subject>or physical chemistry</subject><subject>Theoretical and</subject><subject>Thermodynamics</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpF0F1LwzAUBuAgiptT8BdIb0S9qJ40X83lNtQOBt7odUiTlFW6tSatsH9vRse8OuHw8IbzInSL4RkDkS8lA5wxsjlDU0w5SSXk9Pz0FnyCrkL4BgDMMLlEEyxFLmQmpgjPk37jWu_62ugmCZ0zvW-DabvaJKEf7D5pq6Rwq0TvbJwLf40uKt0Ed3OcM_T19vq5LNL1x_tqOV-nhnDep8xJyW0J1hpJqaMWKoapM5yWGQjjhM0lE7rMjMGWa-oYMG6x5rnJBdiKzNDTmLvRjep8vdV-r1pdq2K-VocdgMiASfqLo30Ybefbn8GFXm3rYFzT6J1rh6AEocAZEXmUj6M08crgXXWKxqAOXarF2GUR6d0xdCi3zv7DY3kR3B-BDrG8yuudqcO_4_HbPKPkD0QleKw</recordid><startdate>20050421</startdate><enddate>20050421</enddate><creator>LEONARD, C</creator><creator>LE QUERE, F</creator><creator>PETERSON, K. 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A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A theoretical spectroscopic study of HeI and HeBr</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2005-04-21</date><risdate>2005</risdate><volume>7</volume><issue>8</issue><spage>1694</spage><epage>1699</epage><pages>1694-1699</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Highly accurate potential energy functions for the HeI and HeBr molecules have been calculated using an ab initio treatment that included basis set extrapolation to the complete basis set, as well as spin-orbit coupling in the ground 2sigma+ and first 2pi excited doublet states. The rovibronic bound state energies and resonance lifetimes were also evaluated by a Prony analysis of the autocorrelation function of the evolving wave packet.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>19787927</pmid><doi>10.1039/b501253h</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0003-0303-3505</orcidid></addata></record> |
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| ispartof | Physical chemistry chemical physics : PCCP, 2005-04, Vol.7 (8), p.1694-1699 |
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| language | eng |
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| source | Royal Society of Chemistry Journals Archive (1841-2007); MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Algorithms Bromine - chemistry Chemical Sciences Chemistry Exact sciences and technology General and physical chemistry Helium - chemistry Iodine - chemistry or physical chemistry Theoretical and Thermodynamics |
| title | A theoretical spectroscopic study of HeI and HeBr |
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