%0 Journal Article %1 hlwoodcock:Xie2000 %A Xie, Y. M. %A Schaefer, H. F. %D 2000 %J Molecular Physics %K neon argon no cis bibtex-import no2 solid anions dimer ions %N 14 %P 955--959 %T The puzzling infrared spectra of the nitric oxide dimer radical cation: a systematic application of brueckner methods %V 98 %X Since symmetry breaking occurs in the ONNO+ cation with the self-consistent field (SCF) method and inverse symmetry breaking occurs when density functional theory (DFT) methods are used, Brueckner double excitation coupled cluster methods (BD) and ED plus perturbative triple-excitation contributions BD(T) have been used to study the geometries and vibrational frequencies for the trans and cis structures of the ONNO+ cation. Double-zeta plus polarization (DZP) basis sets and triple-zeta plus double polarization with f functions (TZ2Pf) basis sets were utilized. The ground state of the trans-ONNO cation is of (2)A(g) symmetry, which has a slightly (0.36 kcal mol(-1)) lower energy than the cis conformer ((2)A(1)). The controversial vibrational frequency corresponding to the asymmetric N-O stretching mode for both trans and cis structures is predicted as about 1600 cm(-1). This value is discussed in the context of the many (sometimes variant) experimental assignments.

@article{hlwoodcock:Xie2000, abstract = {Since symmetry breaking occurs in the ONNO+ cation with the self-consistent field (SCF) method and inverse symmetry breaking occurs when density functional theory (DFT) methods are used, Brueckner double excitation coupled cluster methods (BD) and ED plus perturbative triple-excitation contributions [BD(T)] have been used to study the geometries and vibrational frequencies for the trans and cis structures of the ONNO+ cation. Double-zeta plus polarization (DZP) basis sets and triple-zeta plus double polarization with f functions (TZ2Pf) basis sets were utilized. The ground state of the trans-ONNO cation is of (2)A(g) symmetry, which has a slightly (0.36 kcal mol(-1)) lower energy than the cis conformer ((2)A(1)). The controversial vibrational frequency corresponding to the asymmetric N-O stretching mode for both trans and cis structures is predicted as about 1600 cm(-1). This value is discussed in the context of the many (sometimes variant) experimental assignments.}, added-at = {2006-06-16T05:03:46.000+0200}, author = {Xie, Y. M. and Schaefer, H. F.}, biburl = {https://www.bibsonomy.org/bibtex/20dd92ccca74f70aa21306ed5921f26a2/hlwoodcock}, citeulike-article-id = {569524}, comment = {Times Cited: 4 Article English Cited References Count: 21 341ew}, interhash = {3ab177f1d33e0ff3777812fc0ea658b7}, intrahash = {0dd92ccca74f70aa21306ed5921f26a2}, journal = {Molecular Physics}, keywords = {neon argon no cis bibtex-import no2 solid anions dimer ions}, number = 14, pages = {955--959}, priority = {2}, timestamp = {2006-06-16T05:03:46.000+0200}, title = {The puzzling infrared spectra of the nitric oxide dimer radical cation: a systematic application of brueckner methods}, volume = 98, year = 2000 }