FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2323573670> ?p ?o ?g. }

• W2323573670 endingPage "14126" @default.
• W2323573670 startingPage "14120" @default.
• W2323573670 abstract "A conical intersection between the ground and first-excited states of water is computed through the direct calculation of two-electron reduced density matrices (2-RDMs) from solutions of the anti-Hermitian contracted Schrödinger equation (ACSE). This study is an extension of a previous study in which the ACSE was used to compute the energies around a conical intersection in the triplet excited states of methylene [Snyder, J. W., Jr.; Rothman, A. E.; Foley, J. J.; Mazziotti, D. A. J. Chem. Phys.2010, 132, 154109]. We compute absolute energies of the 11A′ and 21A′ states of water (H2O) and the location of the conical intersection. The ACSE energies are compared to those from ab initio wave function methods. To treat multireference correlation, we seed the ACSE with an initial 2-RDM from a multiconfiguration self-consistent field (MCSCF) calculation. Unlike the situation for methylene, the two states in the vicinity of the conical intersection of water both have the same spatial symmetry. Hence, the study demonstrates the ability of the ACSE to resolve states of the same spatial symmetry that are nearly degenerate in energy. The 2-RDMs from the ACSE nearly satisfy necessary N-representability conditions. Comparison of the results from double-ζ and augmented double-ζ basis sets demonstrates the importance of augmented (or diffuse) functions for determining the location of the conical intersection." @default.
• W2323573670 created "2016-06-24" @default.
• W2323573670 creator A5002475495 @default.
• W2323573670 creator A5052995521 @default.
• W2323573670 date "2011-11-11" @default.
• W2323573670 modified "2023-10-16" @default.
• W2323573670 title "Conical Intersection of the Ground and First Excited States of Water: Energies and Reduced Density Matrices from the Anti-Hermitian Contracted Schrödinger Equation" @default.
• W2323573670 cites W1965886395 @default.
• W2323573670 cites W1967035776 @default.
• W2323573670 cites W1967138284 @default.
• W2323573670 cites W1969321227 @default.
• W2323573670 cites W1971916607 @default.
• W2323573670 cites W1973771623 @default.
• W2323573670 cites W1979342886 @default.
• W2323573670 cites W1980395131 @default.
• W2323573670 cites W1982368957 @default.
• W2323573670 cites W1983570561 @default.
• W2323573670 cites W1985175271 @default.
• W2323573670 cites W1986010651 @default.
• W2323573670 cites W1991582721 @default.
• W2323573670 cites W1993077801 @default.
• W2323573670 cites W1993091077 @default.
• W2323573670 cites W1994956487 @default.
• W2323573670 cites W1995309045 @default.
• W2323573670 cites W1999434739 @default.
• W2323573670 cites W2003023152 @default.
• W2323573670 cites W2003944992 @default.
• W2323573670 cites W2004990782 @default.
• W2323573670 cites W2008935397 @default.
• W2323573670 cites W2011895168 @default.
• W2323573670 cites W2013182946 @default.
• W2323573670 cites W2014685363 @default.
• W2323573670 cites W2020104227 @default.
• W2323573670 cites W2022769586 @default.
• W2323573670 cites W2022950330 @default.
• W2323573670 cites W2023576036 @default.
• W2323573670 cites W2024241282 @default.
• W2323573670 cites W2024469963 @default.
• W2323573670 cites W2024524738 @default.
• W2323573670 cites W2028770952 @default.
• W2323573670 cites W2033009652 @default.
• W2323573670 cites W2034710837 @default.
• W2323573670 cites W2034877843 @default.
• W2323573670 cites W2035591252 @default.
• W2323573670 cites W2042846745 @default.
• W2323573670 cites W2043325406 @default.
• W2323573670 cites W2043694348 @default.
• W2323573670 cites W2046607016 @default.
• W2323573670 cites W2047098814 @default.
• W2323573670 cites W2053751309 @default.
• W2323573670 cites W2056887878 @default.
• W2323573670 cites W2058008239 @default.
• W2323573670 cites W2062447628 @default.
• W2323573670 cites W2062447689 @default.
• W2323573670 cites W2062640261 @default.
• W2323573670 cites W2062906437 @default.
• W2323573670 cites W2063622499 @default.
• W2323573670 cites W2064851837 @default.
• W2323573670 cites W2069006374 @default.
• W2323573670 cites W2072840678 @default.
• W2323573670 cites W2077911883 @default.
• W2323573670 cites W2079301240 @default.
• W2323573670 cites W2080841361 @default.
• W2323573670 cites W2082106984 @default.
• W2323573670 cites W2082267409 @default.
• W2323573670 cites W2082738588 @default.
• W2323573670 cites W2084215869 @default.
• W2323573670 cites W2087861920 @default.
• W2323573670 cites W2091213655 @default.
• W2323573670 cites W2113746460 @default.
• W2323573670 cites W2129532312 @default.
• W2323573670 cites W2141885434 @default.
• W2323573670 cites W2154815292 @default.
• W2323573670 cites W2162073333 @default.
• W2323573670 cites W2171076094 @default.
• W2323573670 cites W2493990292 @default.
• W2323573670 doi "https://doi.org/10.1021/jp208013m" @default.
• W2323573670 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22077386" @default.
• W2323573670 hasPublicationYear "2011" @default.
• W2323573670 type Work @default.
• W2323573670 sameAs 2323573670 @default.
• W2323573670 citedByCount "8" @default.
• W2323573670 countsByYear W23235736702012 @default.
• W2323573670 countsByYear W23235736702017 @default.
• W2323573670 countsByYear W23235736702018 @default.
• W2323573670 countsByYear W23235736702021 @default.
• W2323573670 crossrefType "journal-article" @default.
• W2323573670 hasAuthorship W2323573670A5002475495 @default.
• W2323573670 hasAuthorship W2323573670A5052995521 @default.
• W2323573670 hasConcept C113603373 @default.
• W2323573670 hasConcept C121332964 @default.
• W2323573670 hasConcept C124961601 @default.
• W2323573670 hasConcept C181500209 @default.
• W2323573670 hasConcept C185592680 @default.
• W2323573670 hasConcept C24857813 @default.
• W2323573670 hasConcept C2524010 @default.
• W2323573670 hasConcept C2781442258 @default.
• W2323573670 hasConcept C33923547 @default.

• next