Please use this identifier to cite or link to this item:
http://hdl.handle.net/2248/7698
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Chaudhuri, R. K | - |
dc.contributor.author | Chattopadhyay, Sudip | - |
dc.date.accessioned | 2021-06-25T13:11:23Z | - |
dc.date.available | 2021-06-25T13:11:23Z | - |
dc.date.issued | 2021-01-21 | - |
dc.identifier.citation | The Journal of Physical Chemistry A, Vol.125, No. 2, pp. 543-558 | en_US |
dc.identifier.issn | 1520-5215 | - |
dc.identifier.uri | http://hdl.handle.net/2248/7698 | - |
dc.description | Restricted Access © American Chemical Society https://doi.org/10.1021/acs.jpca.0c08635 | en_US |
dc.description.abstract | The ground and low-lying excited state electronic structural properties (such as equilibrium geometries, harmonic frequencies, excitation energies, barrier energy, and so on) of the methylene amidogene radical (H2CN) and its anion (H2CN–) have been studied using the CASCI (complete active space configuration interaction) and SSMRPT (state-specific multireference Møller–Plesset perturbation theory) methods with density function theory (DFT) orbitals. Here, the span of the active orbitals have been obtained from Kohn–Sham DFT using B3LYP exchange-correlation functionals in the CASCI (DFT-CASCI) approximation to describe nondynamic correlation associated with electronic degeneracies. The DFT-SSMRPT protocol provides an attractive way to deal with both dynamical and nondynamical correlation effects in strongly correlated systems such as H2CN and H2CN–. The present work clearly indicates that the electronic absorption band near 35,050 cm–1 corresponds to the B̃2A1 ← X̃2B2 transition. DFT-SSMRPT findings are in close agreement with high-level theoretical estimates. It is concluded that the transition at 1725 cm–1 could be due to the CN stretching of the trans-HCNH isomer which is originally assigned to the CN stretch of H2CN in the experiment. The present results confirm most of the previous vibrational assignments. It is not possible to definitively assign a transition to the 35,600 cm–1 band with the present estimations, suggesting further experiment is urgently called for. | en_US |
dc.language.iso | en | en_US |
dc.publisher | American Chemical Society | en_US |
dc.subject | Wave function | en_US |
dc.subject | Chemical calculations | en_US |
dc.subject | Mathematical methods | en_US |
dc.subject | Excited states | en_US |
dc.title | Description of the methylene amidogene radical and its anion with an economical treatment of correlation effects using density functional theory orbitals | en_US |
dc.type | Article | en_US |
Appears in Collections: | IIAP Publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Description of the methylene amidogene radica Restricted Access | 1.21 MB | Adobe PDF | View/Open Request a copy |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.