FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034821650> ?p ?o ?g. }

• W2034821650 abstract "High level ab initio electronic structure calculations at different levels of theory have been performed on HNP and HPN neutrals, anions, and cations. This includes standard coupled cluster CCSD(T) level with augmented correlation-consistent basis sets, internally contacted multi-reference configuration interaction, and the newly developed CCSD(T)-F12 methods in connection with the explicitly correlated basis sets. Core-valence correction and scalar relativistic effects were examined. We present optimized equilibrium geometries, harmonic vibrational frequencies, rotational constants, adiabatic ionization energies, electron affinities, vertical detachment energies, and relative energies. In addition, the three-dimensional potential energy surfaces of HNP(-1,0,+1) and of HPN(-1,0,+1) were generated at the (R)CCSD(T)-F12b∕cc-pVTZ-F12 level. The anharmonic terms and fundamentals were derived using second order perturbation theory. For HNP, our best estimate for the adiabatic ionization energy is 7.31 eV, for the adiabatic electron affinity is 0.47 eV. The higher energy isomer, HPN, is 23.23 kcal∕mol above HNP. HPN possesses a rather large adiabatic electron affinity of 1.62 eV. The intramolecular isomerization pathways were computed. Our calculations show that HNP(-) to HPN(-) reaction is subject to electron detachment." @default.
• W2034821650 created "2016-06-24" @default.
• W2034821650 creator A5023648778 @default.
• W2034821650 creator A5029553936 @default.
• W2034821650 creator A5043121737 @default.
• W2034821650 creator A5089369196 @default.
• W2034821650 date "2012-06-28" @default.
• W2034821650 modified "2023-10-14" @default.
• W2034821650 title "Theoretical study of the spectroscopically relevant parameters for the detection of HNPq and HPNq (q = 0, +1, −1) in the gas phase" @default.
• W2034821650 cites W1489638076 @default.
• W2034821650 cites W1504277857 @default.
• W2034821650 cites W1536136216 @default.
• W2034821650 cites W1963577575 @default.
• W2034821650 cites W1974737886 @default.
• W2034821650 cites W1977946450 @default.
• W2034821650 cites W1989114599 @default.
• W2034821650 cites W1993077801 @default.
• W2034821650 cites W1995248211 @default.
• W2034821650 cites W1997401575 @default.
• W2034821650 cites W1998970054 @default.
• W2034821650 cites W2000721193 @default.
• W2034821650 cites W2001854013 @default.
• W2034821650 cites W2003320348 @default.
• W2034821650 cites W2013791563 @default.
• W2034821650 cites W2014175639 @default.
• W2034821650 cites W2015798867 @default.
• W2034821650 cites W2016072659 @default.
• W2034821650 cites W2018937156 @default.
• W2034821650 cites W2020405288 @default.
• W2034821650 cites W2026090322 @default.
• W2034821650 cites W2032436962 @default.
• W2034821650 cites W2037097916 @default.
• W2034821650 cites W2037210960 @default.
• W2034821650 cites W2038385226 @default.
• W2034821650 cites W2038922877 @default.
• W2034821650 cites W2040654649 @default.
• W2034821650 cites W2053127597 @default.
• W2034821650 cites W2054063604 @default.
• W2034821650 cites W2062606596 @default.
• W2034821650 cites W2066839237 @default.
• W2034821650 cites W2069006374 @default.
• W2034821650 cites W2073911681 @default.
• W2034821650 cites W2074750730 @default.
• W2034821650 cites W2077452452 @default.
• W2034821650 cites W2079688533 @default.
• W2034821650 cites W2082686344 @default.
• W2034821650 cites W2087141492 @default.
• W2034821650 cites W2092930273 @default.
• W2034821650 cites W2095032428 @default.
• W2034821650 cites W2110712511 @default.
• W2034821650 cites W2125054186 @default.
• W2034821650 cites W2155300299 @default.
• W2034821650 cites W4205702978 @default.
• W2034821650 cites W4240035468 @default.
• W2034821650 doi "https://doi.org/10.1063/1.4730299" @default.
• W2034821650 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22755578" @default.
• W2034821650 hasPublicationYear "2012" @default.
• W2034821650 type Work @default.
• W2034821650 sameAs 2034821650 @default.
• W2034821650 citedByCount "7" @default.
• W2034821650 countsByYear W20348216502013 @default.
• W2034821650 countsByYear W20348216502014 @default.
• W2034821650 countsByYear W20348216502018 @default.
• W2034821650 countsByYear W20348216502020 @default.
• W2034821650 crossrefType "journal-article" @default.
• W2034821650 hasAuthorship W2034821650A5023648778 @default.
• W2034821650 hasAuthorship W2034821650A5029553936 @default.
• W2034821650 hasAuthorship W2034821650A5043121737 @default.
• W2034821650 hasAuthorship W2034821650A5089369196 @default.
• W2034821650 hasConcept C109663097 @default.
• W2034821650 hasConcept C121332964 @default.
• W2034821650 hasConcept C145148216 @default.
• W2034821650 hasConcept C147192597 @default.
• W2034821650 hasConcept C147724859 @default.
• W2034821650 hasConcept C174256460 @default.
• W2034821650 hasConcept C178790620 @default.
• W2034821650 hasConcept C183971685 @default.
• W2034821650 hasConcept C184779094 @default.
• W2034821650 hasConcept C185592680 @default.
• W2034821650 hasConcept C19637589 @default.
• W2034821650 hasConcept C198291218 @default.
• W2034821650 hasConcept C2781238429 @default.
• W2034821650 hasConcept C2781442258 @default.
• W2034821650 hasConcept C32909587 @default.
• W2034821650 hasConcept C35052450 @default.
• W2034821650 hasConcept C62520636 @default.
• W2034821650 hasConcept C97355855 @default.
• W2034821650 hasConceptScore W2034821650C109663097 @default.
• W2034821650 hasConceptScore W2034821650C121332964 @default.
• W2034821650 hasConceptScore W2034821650C145148216 @default.
• W2034821650 hasConceptScore W2034821650C147192597 @default.
• W2034821650 hasConceptScore W2034821650C147724859 @default.
• W2034821650 hasConceptScore W2034821650C174256460 @default.
• W2034821650 hasConceptScore W2034821650C178790620 @default.
• W2034821650 hasConceptScore W2034821650C183971685 @default.
• W2034821650 hasConceptScore W2034821650C184779094 @default.
• W2034821650 hasConceptScore W2034821650C185592680 @default.
• W2034821650 hasConceptScore W2034821650C19637589 @default.
• W2034821650 hasConceptScore W2034821650C198291218 @default.
• W2034821650 hasConceptScore W2034821650C2781238429 @default.

• next