FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2282025439> ?p ?o ?g. }

• W2282025439 endingPage "243102" @default.
• W2282025439 startingPage "243102" @default.
• W2282025439 abstract "The potential energy curve (PEC) of b4Σ- electronic state of the SO+ cation is calculated using the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q) for internuclear separations from 0.103 to 1.083 nm. The basis set used is a correlation- consistent aug-cc-pV5Z basis set. The spin-orbit coupling effect on the spectroscopic parameters is taken into account by the state interaction approach with the full Breit-Pauli operator with all-electron basis set, aug-cc-pCVTZ. To improve the quality of PEC and spin-orbit coupling constant, core-valence correlation and relativistic corrections are included. Core-valence correlation correction is calculated using a cc-pCVTZ basis set. Relativistic corrections are included by the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. At the MRCI+Q/aug-cc-pV5Z+CV+DK level, the spin-orbit coupling constant of the SO+ (b4Σ-1/2,3/2) is 1 cm-1 when the aug-cc-pCVTZ basis set is used for the spin-orbit coupling calculations The spectroscopic parameters are determined and compared with those reported in the literature. Excellent agreement is found between the present results and the measurements. The vibrational level G(v) inertial rotation constant Bv and centrifugal distortion constant Dv are predicted for each vibrational state of the b4Σ- electronic state by solving the ro-vibrational Schrödinger equation of nuclear motion using Numerov's method and those of the first 2 vibrational states are reported for the non-rotation SO+ cation. Comparison with the measurements demonstrates that the present vibrational manifolds are both reliable and accurate. They should be good predictions for future experimental or theoretical research." @default.
• W2282025439 created "2016-06-24" @default.
• W2282025439 creator A5000037759 @default.
• W2282025439 creator A5007500583 @default.
• W2282025439 creator A5059252561 @default.
• W2282025439 creator A5062044524 @default.
• W2282025439 creator A5076270951 @default.
• W2282025439 date "2012-01-01" @default.
• W2282025439 modified "2023-10-17" @default.
• W2282025439 title "Investigations on spectroscopic parameters and molecular constants of SO+ (b4∑-) cation" @default.
• W2282025439 cites W1490931200 @default.
• W2282025439 cites W1491850972 @default.
• W2282025439 cites W1964060987 @default.
• W2282025439 cites W1970805712 @default.
• W2282025439 cites W1979617332 @default.
• W2282025439 cites W1979781166 @default.
• W2282025439 cites W1980551173 @default.
• W2282025439 cites W1996716017 @default.
• W2282025439 cites W1999173813 @default.
• W2282025439 cites W2004527535 @default.
• W2282025439 cites W2007772998 @default.
• W2282025439 cites W2016165327 @default.
• W2282025439 cites W2018293822 @default.
• W2282025439 cites W2018576918 @default.
• W2282025439 cites W2024970531 @default.
• W2282025439 cites W2026090322 @default.
• W2282025439 cites W2029165286 @default.
• W2282025439 cites W2030567674 @default.
• W2282025439 cites W2036134611 @default.
• W2282025439 cites W2039915931 @default.
• W2282025439 cites W2042103303 @default.
• W2282025439 cites W2043059116 @default.
• W2282025439 cites W2050090039 @default.
• W2282025439 cites W2050453167 @default.
• W2282025439 cites W2057404216 @default.
• W2282025439 cites W2060536944 @default.
• W2282025439 cites W2061202133 @default.
• W2282025439 cites W2062606596 @default.
• W2282025439 cites W2062916661 @default.
• W2282025439 cites W2063373327 @default.
• W2282025439 cites W2064836923 @default.
• W2282025439 cites W2069006374 @default.
• W2282025439 cites W2070296531 @default.
• W2282025439 cites W2073822484 @default.
• W2282025439 cites W2082338042 @default.
• W2282025439 cites W2088709415 @default.
• W2282025439 cites W2090305647 @default.
• W2282025439 cites W2246184416 @default.
• W2282025439 cites W2255778918 @default.
• W2282025439 cites W3110840611 @default.
• W2282025439 cites W3111837767 @default.
• W2282025439 cites W3112939940 @default.
• W2282025439 cites W4236372667 @default.
• W2282025439 cites W4236636980 @default.
• W2282025439 cites W4240035468 @default.
• W2282025439 doi "https://doi.org/10.7498/aps.61.243102" @default.
• W2282025439 hasPublicationYear "2012" @default.
• W2282025439 type Work @default.
• W2282025439 sameAs 2282025439 @default.
• W2282025439 citedByCount "0" @default.
• W2282025439 crossrefType "journal-article" @default.
• W2282025439 hasAuthorship W2282025439A5000037759 @default.
• W2282025439 hasAuthorship W2282025439A5007500583 @default.
• W2282025439 hasAuthorship W2282025439A5059252561 @default.
• W2282025439 hasAuthorship W2282025439A5062044524 @default.
• W2282025439 hasAuthorship W2282025439A5076270951 @default.
• W2282025439 hasBestOaLocation W22820254391 @default.
• W2282025439 hasConcept C101848323 @default.
• W2282025439 hasConcept C121332964 @default.
• W2282025439 hasConcept C125020911 @default.
• W2282025439 hasConcept C126255220 @default.
• W2282025439 hasConcept C130787639 @default.
• W2282025439 hasConcept C147120987 @default.
• W2282025439 hasConcept C168900304 @default.
• W2282025439 hasConcept C183276030 @default.
• W2282025439 hasConcept C184779094 @default.
• W2282025439 hasConcept C32909587 @default.
• W2282025439 hasConcept C33923547 @default.
• W2282025439 hasConcept C35052450 @default.
• W2282025439 hasConcept C62520636 @default.
• W2282025439 hasConcept C65956243 @default.
• W2282025439 hasConcept C81263218 @default.
• W2282025439 hasConceptScore W2282025439C101848323 @default.
• W2282025439 hasConceptScore W2282025439C121332964 @default.
• W2282025439 hasConceptScore W2282025439C125020911 @default.
• W2282025439 hasConceptScore W2282025439C126255220 @default.
• W2282025439 hasConceptScore W2282025439C130787639 @default.
• W2282025439 hasConceptScore W2282025439C147120987 @default.
• W2282025439 hasConceptScore W2282025439C168900304 @default.
• W2282025439 hasConceptScore W2282025439C183276030 @default.
• W2282025439 hasConceptScore W2282025439C184779094 @default.
• W2282025439 hasConceptScore W2282025439C32909587 @default.
• W2282025439 hasConceptScore W2282025439C33923547 @default.
• W2282025439 hasConceptScore W2282025439C35052450 @default.
• W2282025439 hasConceptScore W2282025439C62520636 @default.
• W2282025439 hasConceptScore W2282025439C65956243 @default.
• W2282025439 hasConceptScore W2282025439C81263218 @default.
• W2282025439 hasIssue "24" @default.

• next