tarazkar_2015 ============= M\. Tarazkar, D\. A\. Romanov and R\. J\. Levis, "Theoretical study of second\-order hyperpolarizability for nitrogen radical cation", J\. Phys\. B\: At\. Mol\. Opt\. Phys\. 48, 094019 \(2015\) `Source record `__ · :doc:`Catalogue ` · :doc:`Review register ` DOI: `10\.1088/0953\-4075/48/9/094019 `__ **Source kind:** theory **Recorded technique:** DFT \(PBE0, mPW1PW91\) and MCSCF \(DALTON\) static and dynamic gamma of the N2\+ radical cation at the neutral \(2\.07432 a0\) and relaxed \(2\.11098 a0\) geometries, x\-aug\-cc\-pVXZ basis sets\. **Materials in structured entries:** N2 **Dataset quantities:** hyperpolarizability **Contents:** 1 dataset; 0 formulas. Curation notes -------------- Pdf page 1 is the publisher's cover; the article is pdf pages 2\-11 \(094019, 10 pp\)\. The subject is N2\+ \(not a curated species\)\: its gamma is negative \(static about \-11\.5 x 10^3 a\.u\. at the neutral geometry, MCSCF; Table 2, pdf page 6\) and its n2 negative below resonance \(Fig\. 1\), which the authors suggest 'may contribute to filamentation'\. N2\+ values are not extracted \(notes only\)\. THE ONE CURATED VALUE\: 'The static second\-order hyperpolarizability calculated for the ion, \-11\.5 x 10^3, is one order of magnitude larger than that calculated for the neutral molecule, 1\.17 x 10^3 a\.u\. using the same level of theory \(MCSCF/t\-aug\-cc\-pV5Z\)' \(pdf pages 8\-9\)\: dataset static\_N2 \(gamma\_zzzz, the component of Table 2, presumably; the text does not say which component\)\. Convention T \(their 'second\-order hyperpolarizability gamma^\(2\)' with the same expansion as tarazkar\_2014\)\. 1 a\.u\. = 6\.235378e\-65 C^4 m^4 J^\-3\. RELATIONS\: Eq\. \(9\), the DFWM from ESHG, dc Kerr and static \(tarazkar\_2014b Eq\. 19\); Eq\. \(10\), 'n2 \(cm^2/W\) = 8\.28 x 10^\-23 gamma\_DFWM \(a\.u\.\)' \(citing Refs\. 62, 63\), with no density or temperature stated\. With n2 = N gamma / \(8 eps0^2 c n0^2\) \(the relation, 8\.91e\-23 cm^2/W per a\.u\. at 1 atm and 0 C\) the factor corresponds to N = 2\.50e25 m^\-3, i\.e\. 1 atm at about 294 K \(computed here; an inference, TC\-255\)\. **Recorded bibliographic identity status:** VALIDATED. This concerns identification of the source; it does not establish the scientific correctness of its contents. Datasets -------- tarazkar\_2015/static\_N2 ~~~~~~~~~~~~~~~~~~~~~~~~~ .. code-block:: text { "id": "static_N2", "material": "N2", "table": "text", "quantity": "hyperpolarizability", "unit": "au", "scale": 1000, "abscissa_unit": "nm", "use": "check", "parameters": { "process": "static", "convention": "T", "part": "electronic" } } 1 inline points in the source record. pdf pages 8\-9\: the neutral N2 static gamma, '1\.17 x 10^3 a\.u\.', MCSCF/t\-aug\-cc\-pV5Z at the experimental bond length; component not stated \(Table 2 of the ion is gamma\_zzzz\)\. A benchmark aside; far below the CC values \(e\.g\. hattig\_1998\: 903\-915\)\. Formulas -------- No formulas are recorded. Corrections ----------- No dataset errata are recorded in this source record. Formula corrections, where recorded, appear with their formulas above. Curation notes may also discuss corrections or unresolved interpretation. Consult the :doc:`review register ` for the checks and decisions.