FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2006317266> ?p ?o ?g. }

• W2006317266 endingPage "164119" @default.
• W2006317266 startingPage "164119" @default.
• W2006317266 abstract "Direct perturbation theory (DPT) is applied to compute relativistic corrections to electrical properties such as dipole moment, quadrupole moment, and electric-field gradient. The corrections are obtained as second derivatives of the energy and are given via method-independent expressions that involve the first derivative of the density matrix with respect to the relativistic perturbation as well as property integrals with additional momentum operators. Computational results obtained using Hartree–Fock (HF), second-order Møller–Plesset (MP2) perturbation theory, and the coupled-cluster singles and doubles approach augmented by a perturbative treatment of triple excitations are presented for the hydrogen halides HX with X=F, Cl, Br, (I, At) and the magnitude of relativistic effects, their basis-set dependence, and the limitations of DPT are discussed. We compare our results to those obtained using the second-order Douglas–Kroll method and benchmark them using four-component HF (Dirac–HF) and MP2 calculations. Relativistic effects are shown to be already important for elements of the third row (Na–Ar) when aiming at a high-accuracy quantum-chemical treatment. DPT provides reliable results for compounds containing elements up to the fourth period (K–Kr) and only breaks down when applied in lowest order to heavier elements. As a first application of the present DPT treatment for electrical properties, we report calculations for bromofluoromethane (CH2FBr) which was investigated using rotational spectroscopy by Cazzoli et al. [Mol. Phys. 106, 1181 (2008)] and for which consideration of relativistic effects turns out to be essential for good agreement between theory and experiment in the case of the bromine quadrupole-coupling constant." @default.
• W2006317266 created "2016-06-24" @default.
• W2006317266 creator A5001279277 @default.
• W2006317266 creator A5034771602 @default.
• W2006317266 date "2008-10-28" @default.
• W2006317266 modified "2023-09-25" @default.
• W2006317266 title "Relativistic corrections to electrical first-order properties using direct perturbation theory" @default.
• W2006317266 cites W1575558658 @default.
• W2006317266 cites W1586708757 @default.
• W2006317266 cites W17791918 @default.
• W2006317266 cites W1966938238 @default.
• W2006317266 cites W1970451083 @default.
• W2006317266 cites W1970774592 @default.
• W2006317266 cites W1975734058 @default.
• W2006317266 cites W1975904473 @default.
• W2006317266 cites W1978522350 @default.
• W2006317266 cites W1993077801 @default.
• W2006317266 cites W1994240164 @default.
• W2006317266 cites W1994253622 @default.
• W2006317266 cites W1995582337 @default.
• W2006317266 cites W1997041494 @default.
• W2006317266 cites W1999061036 @default.
• W2006317266 cites W1999684739 @default.
• W2006317266 cites W2009483948 @default.
• W2006317266 cites W2012737856 @default.
• W2006317266 cites W2016293616 @default.
• W2006317266 cites W2019544436 @default.
• W2006317266 cites W2020108286 @default.
• W2006317266 cites W2022459586 @default.
• W2006317266 cites W2026090322 @default.
• W2006317266 cites W2027548309 @default.
• W2006317266 cites W2041808155 @default.
• W2006317266 cites W2046683731 @default.
• W2006317266 cites W2047171873 @default.
• W2006317266 cites W2047258442 @default.
• W2006317266 cites W2050889869 @default.
• W2006317266 cites W2061635528 @default.
• W2006317266 cites W2062606596 @default.
• W2006317266 cites W2062626170 @default.
• W2006317266 cites W2062770363 @default.
• W2006317266 cites W2065123209 @default.
• W2006317266 cites W2069006374 @default.
• W2006317266 cites W2069326762 @default.
• W2006317266 cites W2070343160 @default.
• W2006317266 cites W2073974973 @default.
• W2006317266 cites W2078929937 @default.
• W2006317266 cites W2080254914 @default.
• W2006317266 cites W2081595527 @default.
• W2006317266 cites W2083635765 @default.
• W2006317266 cites W2086548458 @default.
• W2006317266 cites W2086581442 @default.
• W2006317266 cites W2086606040 @default.
• W2006317266 cites W2087788670 @default.
• W2006317266 cites W2088417114 @default.
• W2006317266 cites W2091978773 @default.
• W2006317266 cites W2095374362 @default.
• W2006317266 cites W2103278141 @default.
• W2006317266 cites W2126952850 @default.
• W2006317266 cites W2141357131 @default.
• W2006317266 cites W2153338438 @default.
• W2006317266 cites W2157526400 @default.
• W2006317266 cites W2159450981 @default.
• W2006317266 cites W2240809602 @default.
• W2006317266 cites W3157444356 @default.
• W2006317266 cites W4240035468 @default.
• W2006317266 cites W4242733117 @default.
• W2006317266 cites W628004179 @default.
• W2006317266 doi "https://doi.org/10.1063/1.2998300" @default.
• W2006317266 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19045259" @default.
• W2006317266 hasPublicationYear "2008" @default.
• W2006317266 type Work @default.
• W2006317266 sameAs 2006317266 @default.
• W2006317266 citedByCount "43" @default.
• W2006317266 countsByYear W20063172662012 @default.
• W2006317266 countsByYear W20063172662013 @default.
• W2006317266 countsByYear W20063172662014 @default.
• W2006317266 countsByYear W20063172662015 @default.
• W2006317266 countsByYear W20063172662016 @default.
• W2006317266 countsByYear W20063172662018 @default.
• W2006317266 countsByYear W20063172662019 @default.
• W2006317266 countsByYear W20063172662020 @default.
• W2006317266 countsByYear W20063172662021 @default.
• W2006317266 countsByYear W20063172662022 @default.
• W2006317266 countsByYear W20063172662023 @default.
• W2006317266 crossrefType "journal-article" @default.
• W2006317266 hasAuthorship W2006317266A5001279277 @default.
• W2006317266 hasAuthorship W2006317266A5034771602 @default.
• W2006317266 hasConcept C121332964 @default.
• W2006317266 hasConcept C127765767 @default.
• W2006317266 hasConcept C173523689 @default.
• W2006317266 hasConcept C174256460 @default.
• W2006317266 hasConcept C177918212 @default.
• W2006317266 hasConcept C181500209 @default.
• W2006317266 hasConcept C184779094 @default.
• W2006317266 hasConcept C19637589 @default.
• W2006317266 hasConcept C2777529809 @default.
• W2006317266 hasConcept C3079626 @default.
• W2006317266 hasConcept C32909587 @default.

• next