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• W2040894710 abstract "At different levels of coupled cluster theory optimum structures, energetics, and harmonic vibrational frequencies for several low-lying doublet and quartet electronic states of linear NiCN and NiNC were studied using four contracted Gaussian basis sets, ranging from Ni[6s5p4d2f], C∕N[4s3p2d] to Ni[8s7p5d3f2g1h], C∕N[5s4p3d2f1g]. The most reliable predictions were obtained with a relativistic Douglas-Kroll restricted open-shell-based coupled cluster method including singles, doubles, and perturbative triple excitations [DK-R/UCCSD(T)]. This level of theory was used in conjunction with correlation-consistent polarized valence Douglas-Kroll recontracted quadruple-zeta basis sets (cc-pVQẔDK). The energetic ordering of the electronic states of NiCN is predicted to be Δ2&lt;Σ+2&lt;Π2&lt;Δ4&lt;Π4 and that of NiNC is Δ2≈Σ+2&lt;Π2&lt;Δ4&lt;Π4&lt;Σ−4. Our theoretical investigation supports the assignment of the ground-state term symbol, the Ni–C stretching frequency, and the bending frequency for the ground electronic state of NiCN by Kingston et al. [J. Mol. Spectrosc. 215, 106 (2002)] and by Sheridan and Ziurys [J. Chem. Phys. 118, 6370 (2003)]. The predicted structure of the Δ2 ground state of NiCN, re(Ni–C)=1.822Å and re(C–N)=1.167Å, at DK-R/UCCSD(T)/cc-pVQẔDK shows excellent agreement with the experimentally determined Ni–C bond length of 1.826Å and less satisfactory agreement for the C–N bond length of 1.153Å [J. Chem. Phys. 118, 6370 (2003)]. It is also concluded that the metal-to-ligand π back donation is weak or negligible. Additionally, we found that on the Δ2 surface the linear cyanide isomer lies lower in energy than the linear isocyanide isomer by 12.2kcalmol−1." @default.
• W2040894710 created "2016-06-24" @default.
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• W2040894710 date "2006-01-20" @default.
• W2040894710 modified "2023-09-24" @default.
• W2040894710 title "The low-lying electronic states of nickel cyanide and isocyanide: A theoretical investigation" @default.
• W2040894710 cites W1586080618 @default.
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• W2040894710 cites W1625343576 @default.
• W2040894710 cites W1638218307 @default.
• W2040894710 cites W1649947396 @default.
• W2040894710 cites W1847383166 @default.
• W2040894710 cites W1967091158 @default.
• W2040894710 cites W1968949009 @default.
• W2040894710 cites W1973183429 @default.
• W2040894710 cites W1976828279 @default.
• W2040894710 cites W1983436443 @default.
• W2040894710 cites W1985872938 @default.
• W2040894710 cites W1986053056 @default.
• W2040894710 cites W1987322806 @default.
• W2040894710 cites W1989472202 @default.
• W2040894710 cites W1993077801 @default.
• W2040894710 cites W1996007490 @default.
• W2040894710 cites W1998117060 @default.
• W2040894710 cites W2002844182 @default.
• W2040894710 cites W2005238208 @default.
• W2040894710 cites W2005274546 @default.
• W2040894710 cites W2008678551 @default.
• W2040894710 cites W2012458244 @default.
• W2040894710 cites W2012721835 @default.
• W2040894710 cites W2013280549 @default.
• W2040894710 cites W2014980572 @default.
• W2040894710 cites W2017189580 @default.
• W2040894710 cites W2018937156 @default.
• W2040894710 cites W2021577423 @default.
• W2040894710 cites W2025015298 @default.
• W2040894710 cites W2025573127 @default.
• W2040894710 cites W2028086693 @default.
• W2040894710 cites W2035949379 @default.
• W2040894710 cites W2041451356 @default.
• W2040894710 cites W2043271945 @default.
• W2040894710 cites W2051774254 @default.
• W2040894710 cites W2056028694 @default.
• W2040894710 cites W2058563807 @default.
• W2040894710 cites W2060882010 @default.
• W2040894710 cites W2061175359 @default.
• W2040894710 cites W2061311269 @default.
• W2040894710 cites W2062340785 @default.
• W2040894710 cites W2067598813 @default.
• W2040894710 cites W2069006374 @default.
• W2040894710 cites W2070045737 @default.
• W2040894710 cites W2072609672 @default.
• W2040894710 cites W2074778154 @default.
• W2040894710 cites W2075381847 @default.
• W2040894710 cites W2080176290 @default.
• W2040894710 cites W2080623820 @default.
• W2040894710 cites W2080922008 @default.
• W2040894710 cites W2082843312 @default.
• W2040894710 cites W2084472180 @default.
• W2040894710 cites W2085525001 @default.
• W2040894710 cites W2086160352 @default.
• W2040894710 cites W2086581442 @default.
• W2040894710 cites W2089659944 @default.
• W2040894710 cites W2090776158 @default.
• W2040894710 cites W2092659100 @default.
• W2040894710 cites W2092930273 @default.
• W2040894710 cites W2093954079 @default.
• W2040894710 cites W2099730703 @default.
• W2040894710 cites W2101014867 @default.
• W2040894710 cites W2104554478 @default.
• W2040894710 cites W2109405650 @default.
• W2040894710 cites W2118047751 @default.
• W2040894710 cites W2119221847 @default.
• W2040894710 cites W2128218716 @default.
• W2040894710 cites W2142396777 @default.
• W2040894710 cites W2152328504 @default.
• W2040894710 cites W2287511079 @default.
• W2040894710 cites W2998625435 @default.
• W2040894710 cites W4251375550 @default.
• W2040894710 cites W2113283884 @default.
• W2040894710 doi "https://doi.org/10.1063/1.2137324" @default.
• W2040894710 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16438586" @default.
• W2040894710 hasPublicationYear "2006" @default.
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