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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 107, 2009 - Issue 8-12: A Special Issue in Honour of Professor Henry F. Schaefer
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Invited Articles

On the vibronic level structure in the NO3 radical: II. Adiabatic calculation of the infrared spectrum

John F. Stanton Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712, USACorrespondence[email protected]
Pages 1059-1075 | Received 22 Oct 2008, Accepted 21 Nov 2008, Published online: 07 Oct 2010

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Ketan Sharma, Terry A. Miller & John F. Stanton. (2021) Vibronically coupled states: computational considerations and characterisation of vibronic and rovibronic spectroscopic parameters. International Reviews in Physical Chemistry 40:2, pages 165-298.
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Bijit Mukherjee, Saikat Mukherjee, Subhankar Sardar, K. R. Shamasundar & Satrajit Adhikari. (2017) An ab initio investigation of non-adiabatic couplings and conical intersections among the lowest five electronic states of the NO3 radical. Molecular Physics 115:21-22, pages 2833-2848.
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A. Perrin, M. Střižík, H. Beckers, H. Willner, Z. Zelinger, P. Pracna, V. Nevrlý & E. Grigorová. (2010) First analysis of the high resolution FTIR spectrum of the ν2 band of the FCO2 radical at 970.2 cm−1 . Molecular Physics 108:6, pages 723-731.
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Articles from other publishers (62)

Jessika L.S. Dean, Valerie S. Winkler, Mark A. Boyer, Edwin L. SibertIIIIII & Joseph A. Fournier. (2023) Investigating Intramolecular H Atom Transfer Dynamics in β-Diketones with Ultrafast Infrared Spectroscopies and Theoretical Modeling. The Journal of Physical Chemistry A 127:44, pages 9258-9272.
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Edwin L. SibertIIIIII. (2023) Modeling Anharmonic Effects in the Vibrational Spectra of High-Frequency Modes. Annual Review of Physical Chemistry 74:1, pages 219-244.
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Liangyi Chen, Edwin L. SibertIIIIII & Joseph A. Fournier. (2023) Unraveling the Vibrational Spectral Signatures of a Dislocated H Atom in Model Proton-Coupled Electron Transfer Dyad Systems. The Journal of Physical Chemistry A 127:15, pages 3362-3371.
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David M. G. Williams, Wolfgang Eisfeld & Alexandra Viel. (2022) Simulation of the photodetachment spectra of the nitrate anion (NO 3 − ) in the B̃ 2 E′ energy range and non-adiabatic electronic population dynamics of NO 3 . Physical Chemistry Chemical Physics 24:40, pages 24706-24713.
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Masaru Fukushima. (2022) Laser induced fluorescence spectra of the – transition of jet cooled NO3 and NO3 I: progressions in the ground state . Journal of Molecular Spectroscopy 387, pages 111646.
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Hamzeh Telfah, Ketan Sharma, Anam C. Paul, S. M. Shah Riyadh, Terry A. Miller & Jinjun Liu. (2022) A combined experimental and computational study on the transition of the calcium isopropoxide radical as a candidate for direct laser cooling. Physical Chemistry Chemical Physics 24:15, pages 8749-8762.
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Kentarou Kawaguchi, Ryuji Fujimori, Jian Tang & Takashi Ishiwata. (2022) Infrared spectroscopy of difference and combination bands of the NO3 radical and anharmonicity analysis. Journal of Molecular Spectroscopy 385, pages 111594.
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Edwin L. SibertIIIIII, Karl N. Blodgett & Timothy S. Zwier. (2021) Spectroscopic Manifestations of Indirect Vibrational State Mixing: Novel Anharmonic Effects on a Prereactive H Atom Transfer Surface. The Journal of Physical Chemistry A 125:33, pages 7318-7330.
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Alexandra Viel, David M. G. Williams & Wolfgang Eisfeld. (2021) Accurate quantum dynamics simulation of the photodetachment spectrum of the nitrate anion (NO3−) based on an artificial neural network diabatic potential model. The Journal of Chemical Physics 154:8.
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Isaac B. Bersuker. (2020) Jahn–Teller and Pseudo-Jahn–Teller Effects: From Particular Features to General Tools in Exploring Molecular and Solid State Properties. Chemical Reviews 121:3, pages 1463-1512.
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Kentarou Kawaguchi, Jian Tang & Naota Akikusa. (2021) Infrared laser spectroscopy of the ν3-ν4 difference band and detection of the ν3 band of NO3. Chemical Physics Letters 765, pages 138315.
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David M. G. Williams & Wolfgang Eisfeld. (2020) Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems. The Journal of Physical Chemistry A 124:37, pages 7608-7621.
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Yifan Shen & David R. Yarkony. (2020) Compact Bases for Vibronic Coupling in Spectral Simulations: The Photoelectron Spectrum of Cyclopentoxide in the Full 39 Internal Modes. The Journal of Physical Chemistry Letters 11:17, pages 7245-7252.
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Simon Rosanka, Giang H. T. Vu, Hue M. T. Nguyen, Tien V. Pham, Umar Javed, Domenico Taraborrelli & Luc Vereecken. (2020) Atmospheric chemical loss processes of isocyanic acid (HNCO): a combined theoretical kinetic and global modelling study. Atmospheric Chemistry and Physics 20:11, pages 6671-6686.
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Apostolos Kalemos. (2020) The nature of the chemical bond in NO3, neutral and anion. Theoretical Chemistry Accounts 139:3.
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David M. G. Williams, Alexandra Viel & Wolfgang Eisfeld. (2019) Diabatic neural network potentials for accurate vibronic quantum dynamics—The test case of planar NO3. The Journal of Chemical Physics 151:16.
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Ketan Sharma, Scott Garner, Terry A. Miller & John F. Stanton. (2019) First-Principles Calculation of Jahn–Teller Rotational Distortion Parameters. The Journal of Physical Chemistry A 123:23, pages 4990-5004.
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Issaka Seidu, Prateek Goel, Xiao-Gang Wang, Bo Chen, Xue-Bin Wang & Tao Zeng. (2019) Vibronic interaction in CO 3 − photo-detachment: Jahn–Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries . Physical Chemistry Chemical Physics 21:17, pages 8679-8690.
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K. Iwakuni, T. Q. Bui, J. F. Niedermeyer, T. Sukegawa & J. Ye. (2019) Comb-resolved spectroscopy with immersion grating in long-wave infrared. Optics Express 27:3, pages 1911.
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Bijit Mukherjee, Saikat Mukherjee, Subhankar Sardar, K.R. Shamasundar & Satrajit Adhikari. (2018) A beyond Born-Oppenheimer treatment of five state molecular system and the photodetachment spectra of its anion . Chemical Physics 515, pages 350-359.
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Alexandra Viel & Wolfgang Eisfeld. (2018) NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited. Chemical Physics 509, pages 81-90.
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Kentarou Kawaguchi, Ryuji Fujimori & Takashi Ishiwata. (2018) Infrared spectroscopy of the ν1 + ν4 and 3ν4 bands of the nitrate radical. Journal of Molecular Spectroscopy 347, pages 56-62.
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Kentarou Kawaguchi, Ryuji Fujimori, Jian Tang & Takashi Ishiwata. (2018) Infrared spectroscopy of the NO3 radical from 2000 to 3000 cm−1. Journal of Molecular Spectroscopy 344, pages 6-16.
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Eizi Hirota. (2018) Assignment of the photoelectron spectrum of the nitrate anion NO3− and vibronic interactions in the nitrate free radical. Journal of Molecular Spectroscopy 343, pages 81-84.
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Henry K. Tran, John F. Stanton & Terry A. Miller. (2018) Quantifying the effects of higher order coupling terms on fits using a second order Jahn-Teller Hamiltonian. Journal of Molecular Spectroscopy 343, pages 102-115.
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Britta A. Johnson & Edwin L. SibertIIIIII. (2017) Assigning the low lying vibronic states of CH3O and CD3O. The Journal of Chemical Physics 146:17.
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Kentarou Kawaguchi, Tatsuo Narahara, Ryuji Fujimori, Jian Tang & Takashi Ishiwata. (2017) Infrared spectroscopy of 2ν 4 and ν 3 + 2ν 4 bands of the NO 3 radical. Journal of Molecular Spectroscopy 334, pages 10-21.
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Wolfgang Eisfeld & Alexandra Viel. (2017) Vibronic eigenstates and the geometric phase effect in the 2E″ state of NO3. The Journal of Chemical Physics 146:3.
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Tao Zeng & Issaka Seidu. (2017) Revisiting the (E + A) ⊗ (e + a) problems of polyatomic systems with trigonal symmetry: general expansions of their vibronic Hamiltonians. Physical Chemistry Chemical Physics 19:18, pages 11098-11110.
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Devin A. Matthews & John F. Stanton. (2016) A new approach to approximate equation-of-motion coupled cluster with triple excitations. The Journal of Chemical Physics 145:12.
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Robert J. Cave & John F. Stanton. (2016) A simple quasi-diabatization scheme suitable for spectroscopic problems based on one-electron properties of interacting states. The Journal of Chemical Physics 144:5.
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Kentarou Kawaguchi, Ryuji Fujimori, Jian Tang & Takashi Ishiwata. (2015) On the vibrational assignment in the ground electronic state of NO3. Journal of Molecular Spectroscopy 314, pages 73-78.
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Ravin Fernando, Arghya Dey, Bernadette M. Broderick, Bina Fu, Zahra Homayoon, Joel M. Bowman & Arthur G. Suits. (2014) Visible/Infrared Dissociation of NO 3 : Roaming in the Dark or Roaming on the Ground? . The Journal of Physical Chemistry A 119:28, pages 7163-7168.
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Terrance Codd, Ming-Wei Chen, Mourad Roudjane, John F. Stanton & Terry A. Miller. (2015) Jet cooled cavity ringdown spectroscopy of the A˜2E″←X˜2A2′ transition of the NO3 radical. The Journal of Chemical Physics 142:18.
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Joel M. Bowman, Xiaohong Wang & Zahra Homayoon. (2015) Ab initio computational spectroscopy and vibrational dynamics of polyatomic molecules: Applications to syn and anti-CH3CHOO and NO3. Journal of Molecular Spectroscopy 311, pages 2-11.
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Eizi Hirota. (2015) Vibrational assignment and vibronic interaction for NO3 in the ground electronic state. Journal of Molecular Spectroscopy 310, pages 99-104.
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Hans Peter Reisenauer, Jarosław Romański, Grzegorz Mlostoń & Peter R. Schreiner. (2015) Reactions of the methylsulfinyl radical [CH 3 (O)S˙] with oxygen ( 3 O 2 ) in solid argon . Chemical Communications 51:49, pages 10022-10025.
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Kohei Tada, Wataru Kashihara, Masaaki Baba, Takashi Ishiwata, Eizi Hirota & Shunji Kasahara. (2014) High-resolution laser spectroscopy and magnetic effect of the $\tilde B$B̃2E′ ← $\tilde X$X̃2A2′ transition of 14NO3 radical. The Journal of Chemical Physics 141:18.
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Zahra Homayoon & Joel M. Bowman. (2014) Communication: MULTIMODE calculations of low-lying vibrational states of NO3 using an adiabatic potential energy surface. The Journal of Chemical Physics 141:16.
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Wolfgang Eisfeld, Olivier Vieuxmaire & Alexandra Viel. (2014) Full-dimensional diabatic potential energy surfaces including dissociation: The 2 E ″ state of NO3 . The Journal of Chemical Physics 140:22.
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Robert J. Cave & John F. Stanton. (2014) Block diagonalization of the equation-of-motion coupled cluster effective Hamiltonian: Treatment of diabatic potential constants and triple excitations. The Journal of Chemical Physics 140:21.
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Kentarou Kawaguchi, Ryuji. Fujimori, Jian Tang & Takashi Ishiwata. (2013) FTIR Spectroscopy of NO 3 : Perturbation Analysis of the ν 3 +ν 4 State . The Journal of Physical Chemistry A 117:50, pages 13732-13742.
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Achintya Kumar Dutta, Nayana Vaval & Sourav Pal. (2013) Performance of the EOMIP-CCSD(2) Method for Determining the Structure and Properties of Doublet Radicals: A Benchmark Investigation. Journal of Chemical Theory and Computation 9:10, pages 4313-4331.
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Friedrich Grein. (2013) Pseudo Jahn-Teller coupling in trioxides XO3(0,1,−1) with 22 and 23 valence electrons. The Journal of Chemical Physics 138:20.
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R. Fujimori, N. Shimizu, J. Tang, T. Ishiwata & K. Kawaguchi. (2013) Fourier transform infrared spectroscopy of the ν2 and ν4 bands of NO3. Journal of Molecular Spectroscopy 283, pages 10-17.
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Kana Takematsu, Nathan C. Eddingsaas, David J. Robichaud & Mitchio Okumura. (2013) Spectroscopic studies of the Jahn-Teller effect in the Ã2E″ state of the nitrate radical NO3. Chemical Physics Letters 555, pages 57-63.
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R.T. Boeré & T.L. Roemmele. 2013. Comprehensive Inorganic Chemistry II. Comprehensive Inorganic Chemistry II 375 411 .
Christopher S. Simmons, Takatoshi Ichino & John F. Stanton. (2012) The ν 3 Fundamental in NO 3 Has Been Seen Near 1060 cm –1 , Albeit Some Time Ago . The Journal of Physical Chemistry Letters 3:15, pages 1946-1950.
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Christopher S. Simmons & Karl W. Schulz. (2012) A distributed memory out-of-core method on HPC clusters and its application to quantum chemistry applications. A distributed memory out-of-core method on HPC clusters and its application to quantum chemistry applications.
Peter R. Tentscher & J. Samuel Arey. (2012) Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods. Journal of Chemical Theory and Computation 8:6, pages 2165-2179.
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Jayashree Nagesh & Edwin L. SibertIIIIII. (2012) Infrared Spectra at a Conical Intersection: Vibrations of Methoxy. The Journal of Physical Chemistry A 116:15, pages 3846-3855.
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Curt Wittig. (2012) Geometric phase and gauge connection in polyatomic molecules. Physical Chemistry Chemical Physics 14:18, pages 6409.
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Robert Send, Michael Kühn & Filipp Furche. (2011) Assessing Excited State Methods by Adiabatic Excitation Energies. Journal of Chemical Theory and Computation 7:8, pages 2376-2386.
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K. Kawaguchi, N. Shimizu, R. Fujimori, J. Tang, T. Ishiwata & I. Tanaka. (2011) Fourier transform infrared spectroscopy of the ν3 hot band of NO3. Journal of Molecular Spectroscopy 268:1-2, pages 85-92.
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Marilyn E. Jacox & Warren E. Thompson. (2011) The infrared spectra of BF3+ and BF2OH+ trapped in solid neon. The Journal of Chemical Physics 134:19.
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Thanh Lam Nguyen, Jaehee Park, Kyungjun Lee, Kihyung Song & John R. Barker. (2011) Mechanism and Kinetics of the Reaction NO 3 + C 2 H 4 . The Journal of Physical Chemistry A 115:19, pages 4894-4901.
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John F. Stanton. (2010) An unusually large nonadiabatic error in the BNB molecule. The Journal of Chemical Physics 133:17.
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Marilyn E. Jacox & Warren E. Thompson. (2009) Ã 2 E′′−X̃ 2 A 2 ′ Transition of NO 3 Trapped in Solid Neon . The Journal of Physical Chemistry A 114:14, pages 4712-4718.
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Marilyn E. Jacox. (2010) On Walking in the Footprints of Giants. Annual Review of Physical Chemistry 61:1, pages 1-18.
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Takashi Ishiwata, Yukio Nakano, Kentarou Kawaguchi, Eizi Hirota & Ikuzo Tanaka. (2009) Analyses of the Infrared Absorption Bands of 15 NO 3 in the 1850−3150 cm −1 Region . The Journal of Physical Chemistry A 114:2, pages 980-986.
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Benjamin Mintz & T. Daniel Crawford. (2010) Symmetry breaking in the cyclic C3C2H radical. Physical Chemistry Chemical Physics 12:47, pages 15459.
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John F. Stanton & Mitchio Okumura. (2009) On the vibronic level structure in the NO3 radical : Part III. Observation of intensity borrowing via ground state mixing. Physical Chemistry Chemical Physics 11:23, pages 4742.
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