Matches in SemOpenAlex for { <https://semopenalex.org/work/W3149190949> ?p ?o ?g. }
- W3149190949 endingPage "138590" @default.
- W3149190949 startingPage "138590" @default.
- W3149190949 abstract "Spin-orbit coupling (SOC) effects in equilibrium geometries, electron affinities and adiabatic excitation energies of the low-lying states for a series of halohydride cations are reported with the equation-of-motion coupled-cluster method (EOM-SOC-CC) using relativistic effective core potentials. An approximation of this method, called EOM-SOC-CC-a, is introduced in order to reduce the computational effort for ionization potentials (IPs) without sacrificing accuracy significantly. SOC is increasingly important for the heavier halohydride cations and their calculated properties are well described by the EOM-SOC-CC method. As a cheap method, EOM-SOC-CC-a is recommended with satisfactory accuracy for the calculation of IPs up to the fifth row and the electronic structure up to the fourth row." @default.
- W3149190949 created "2021-04-13" @default.
- W3149190949 creator A5000018881 @default.
- W3149190949 creator A5056407769 @default.
- W3149190949 creator A5065078073 @default.
- W3149190949 creator A5081171360 @default.
- W3149190949 date "2021-06-01" @default.
- W3149190949 modified "2023-09-25" @default.
- W3149190949 title "Coupled-cluster method for the electronic structure and spectroscopic constants in halohydride cations with spin–orbit coupling" @default.
- W3149190949 cites W1966159471 @default.
- W3149190949 cites W1969658041 @default.
- W3149190949 cites W1969834981 @default.
- W3149190949 cites W1977060509 @default.
- W3149190949 cites W1980752485 @default.
- W3149190949 cites W1989224265 @default.
- W3149190949 cites W2005671614 @default.
- W3149190949 cites W2006951010 @default.
- W3149190949 cites W2012458244 @default.
- W3149190949 cites W2015287785 @default.
- W3149190949 cites W2017143321 @default.
- W3149190949 cites W2018393135 @default.
- W3149190949 cites W2018851047 @default.
- W3149190949 cites W2020331944 @default.
- W3149190949 cites W2028438060 @default.
- W3149190949 cites W2030887908 @default.
- W3149190949 cites W2036131649 @default.
- W3149190949 cites W2040582512 @default.
- W3149190949 cites W2045093486 @default.
- W3149190949 cites W2046002177 @default.
- W3149190949 cites W2046003541 @default.
- W3149190949 cites W2051213164 @default.
- W3149190949 cites W2054641380 @default.
- W3149190949 cites W2055863182 @default.
- W3149190949 cites W2060534172 @default.
- W3149190949 cites W2060644235 @default.
- W3149190949 cites W2061370581 @default.
- W3149190949 cites W2063677912 @default.
- W3149190949 cites W2063803798 @default.
- W3149190949 cites W2066481445 @default.
- W3149190949 cites W2069006374 @default.
- W3149190949 cites W2073246962 @default.
- W3149190949 cites W2079147292 @default.
- W3149190949 cites W2080260076 @default.
- W3149190949 cites W2080618037 @default.
- W3149190949 cites W2082415892 @default.
- W3149190949 cites W2089190605 @default.
- W3149190949 cites W2090408932 @default.
- W3149190949 cites W2092264552 @default.
- W3149190949 cites W2092930273 @default.
- W3149190949 cites W2094403162 @default.
- W3149190949 cites W2094738222 @default.
- W3149190949 cites W2098614082 @default.
- W3149190949 cites W2117546220 @default.
- W3149190949 cites W2123908305 @default.
- W3149190949 cites W2135261637 @default.
- W3149190949 cites W2147626542 @default.
- W3149190949 cites W2153966868 @default.
- W3149190949 cites W2177252302 @default.
- W3149190949 cites W2272597834 @default.
- W3149190949 cites W2291823396 @default.
- W3149190949 cites W2292646695 @default.
- W3149190949 cites W2316931253 @default.
- W3149190949 cites W4237354979 @default.
- W3149190949 cites W2535224181 @default.
- W3149190949 doi "https://doi.org/10.1016/j.cplett.2021.138590" @default.
- W3149190949 hasPublicationYear "2021" @default.
- W3149190949 type Work @default.
- W3149190949 sameAs 3149190949 @default.
- W3149190949 citedByCount "0" @default.
- W3149190949 crossrefType "journal-article" @default.
- W3149190949 hasAuthorship W3149190949A5000018881 @default.
- W3149190949 hasAuthorship W3149190949A5056407769 @default.
- W3149190949 hasAuthorship W3149190949A5065078073 @default.
- W3149190949 hasAuthorship W3149190949A5081171360 @default.
- W3149190949 hasConcept C109663097 @default.
- W3149190949 hasConcept C121332964 @default.
- W3149190949 hasConcept C125020911 @default.
- W3149190949 hasConcept C131584629 @default.
- W3149190949 hasConcept C143724316 @default.
- W3149190949 hasConcept C145148216 @default.
- W3149190949 hasConcept C147192597 @default.
- W3149190949 hasConcept C147597530 @default.
- W3149190949 hasConcept C151730666 @default.
- W3149190949 hasConcept C164866538 @default.
- W3149190949 hasConcept C178790620 @default.
- W3149190949 hasConcept C184779094 @default.
- W3149190949 hasConcept C185592680 @default.
- W3149190949 hasConcept C191897082 @default.
- W3149190949 hasConcept C192562407 @default.
- W3149190949 hasConcept C19637589 @default.
- W3149190949 hasConcept C198291218 @default.
- W3149190949 hasConcept C199360897 @default.
- W3149190949 hasConcept C32909587 @default.
- W3149190949 hasConcept C41008148 @default.
- W3149190949 hasConcept C42704618 @default.
- W3149190949 hasConcept C62520636 @default.
- W3149190949 hasConcept C83581075 @default.
- W3149190949 hasConcept C86025842 @default.