FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2023207165> ?p ?o ?g. }

• W2023207165 endingPage "422" @default.
• W2023207165 startingPage "408" @default.
• W2023207165 abstract "The importance of including triple and quadruple excitations (relative to a single Hartree–Fock determinant) in ab initio electronic structure configuration interaction (CI) theory is investigated for several small molecules [HF, N2, CO, H2O, NH3, (3B1) CH2, and (1A1) CH2]. Specifically the effects of these high order electron correlations on equilibrium molecular geometries, dipole moments, harmonic vibrational frequencies, and infrared intensities are reported. Triple and quadruple excitations are generally found to affect the dipole moment, in an absolute sense, only slightly. In some cases, infrared intensities show a medium to large dependence on higher excitations. Molecular geometries, and subsequently the harmonic vibrational frequencies, however, are significantly more dependent upon these higher excitations. Quadruple excitations are found to be significantly more important than triple excitations for all closed shell systems except for CO, where the relative importance of triples to quadruples is roughly 2:3 in predicting for vibrational frequencies. On the other hand, it is found that triples and quadruples are of nearly equal importance for 3B1 CH2. The equilibrium bond length and molecular properties of the multiply bonded species CO and N2 show a larger absolute dependence on the higher than double excitations. Several additional levels of theory [e.g., all singles, doubles, and quadruples (CISDQ)] have been applied to HF and N2 in a more detailed investigation of the structure of the CI Hamiltonian matrix. It is concluded that only a very small subset of the triply and quadruply excited configurations account for nearly all of the higher excitation effects on harmonic frequencies." @default.
• W2023207165 created "2016-06-24" @default.
• W2023207165 creator A5003416787 @default.
• W2023207165 creator A5052943714 @default.
• W2023207165 creator A5054287096 @default.
• W2023207165 creator A5090704504 @default.
• W2023207165 date "1988-07-01" @default.
• W2023207165 modified "2023-09-25" @default.
• W2023207165 title "The effects of triple and quadruple excitations in configuration interaction procedures for the quantum mechanical prediction of molecular properties" @default.
• W2023207165 cites W1965975051 @default.
• W2023207165 cites W1969087239 @default.
• W2023207165 cites W1971786719 @default.
• W2023207165 cites W1974142076 @default.
• W2023207165 cites W1974523819 @default.
• W2023207165 cites W1974834626 @default.
• W2023207165 cites W1978857818 @default.
• W2023207165 cites W1982214606 @default.
• W2023207165 cites W1984456028 @default.
• W2023207165 cites W1985497734 @default.
• W2023207165 cites W1985536153 @default.
• W2023207165 cites W1987268060 @default.
• W2023207165 cites W1989987211 @default.
• W2023207165 cites W1990598506 @default.
• W2023207165 cites W1991377192 @default.
• W2023207165 cites W1992580384 @default.
• W2023207165 cites W1993481045 @default.
• W2023207165 cites W1994084283 @default.
• W2023207165 cites W1995250596 @default.
• W2023207165 cites W1995640562 @default.
• W2023207165 cites W1996950724 @default.
• W2023207165 cites W1998754503 @default.
• W2023207165 cites W2005669633 @default.
• W2023207165 cites W2006190302 @default.
• W2023207165 cites W2013716439 @default.
• W2023207165 cites W2024149153 @default.
• W2023207165 cites W2026473737 @default.
• W2023207165 cites W2026750696 @default.
• W2023207165 cites W2028302592 @default.
• W2023207165 cites W2028563341 @default.
• W2023207165 cites W2034867515 @default.
• W2023207165 cites W2035375258 @default.
• W2023207165 cites W2037802346 @default.
• W2023207165 cites W2040575817 @default.
• W2023207165 cites W2041922229 @default.
• W2023207165 cites W2042099439 @default.
• W2023207165 cites W2043930719 @default.
• W2023207165 cites W2044940178 @default.
• W2023207165 cites W2045872833 @default.
• W2023207165 cites W2047043148 @default.
• W2023207165 cites W2049697374 @default.
• W2023207165 cites W2050453167 @default.
• W2023207165 cites W2054845633 @default.
• W2023207165 cites W2057428859 @default.
• W2023207165 cites W2062340785 @default.
• W2023207165 cites W2064179611 @default.
• W2023207165 cites W2065711647 @default.
• W2023207165 cites W2065892226 @default.
• W2023207165 cites W2066337728 @default.
• W2023207165 cites W2067365434 @default.
• W2023207165 cites W2070220190 @default.
• W2023207165 cites W2075542757 @default.
• W2023207165 cites W2083549372 @default.
• W2023207165 cites W2083986062 @default.
• W2023207165 cites W2093922597 @default.
• W2023207165 cites W2104730763 @default.
• W2023207165 cites W2123625178 @default.
• W2023207165 cites W2143085463 @default.
• W2023207165 cites W2152143484 @default.
• W2023207165 cites W2152468474 @default.
• W2023207165 cites W4230151690 @default.
• W2023207165 cites W4231247751 @default.
• W2023207165 doi "https://doi.org/10.1063/1.455482" @default.
• W2023207165 hasPublicationYear "1988" @default.
• W2023207165 type Work @default.
• W2023207165 sameAs 2023207165 @default.
• W2023207165 citedByCount "35" @default.
• W2023207165 crossrefType "journal-article" @default.
• W2023207165 hasAuthorship W2023207165A5003416787 @default.
• W2023207165 hasAuthorship W2023207165A5052943714 @default.
• W2023207165 hasAuthorship W2023207165A5054287096 @default.
• W2023207165 hasAuthorship W2023207165A5090704504 @default.
• W2023207165 hasConcept C121332964 @default.
• W2023207165 hasConcept C126255220 @default.
• W2023207165 hasConcept C130787639 @default.
• W2023207165 hasConcept C173523689 @default.
• W2023207165 hasConcept C178790620 @default.
• W2023207165 hasConcept C181500209 @default.
• W2023207165 hasConcept C184779094 @default.
• W2023207165 hasConcept C185592680 @default.
• W2023207165 hasConcept C24123453 @default.
• W2023207165 hasConcept C2777529809 @default.
• W2023207165 hasConcept C2781442258 @default.
• W2023207165 hasConcept C32909587 @default.
• W2023207165 hasConcept C33923547 @default.
• W2023207165 hasConcept C35052450 @default.
• W2023207165 hasConcept C41999313 @default.
• W2023207165 hasConcept C62520636 @default.
• W2023207165 hasConcept C83581075 @default.

• next