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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 58, 1986 - Issue 5
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Original Articles

Ab initio MRD-CI study of the Renner-Teller effect and spin-orbit coupling in the X2π ground state of NCO

Miljenko Perić Institute of Physical Chemistry, Faculty of Science, University of Belgrade, Studentski trg 16, POB 550, 11000, Belgrad, Yugoslavia
,
Bernd A. Hess Lehrstuhl für Theoretische Chemie, Bergische Universität-Gesamthochschule Wuppertal, Gaußstr. 20, 5600, Wuppertal 1, F.R. Germany
&
Robert J. Buenker Lehrstuhl für Theoretische Chemie, Bergische Universität-Gesamthochschule Wuppertal, Gaußstr. 20, 5600, Wuppertal 1, F.R. Germany
Pages 1001-1011 | Received 10 Mar 1986, Accepted 28 Mar 1986, Published online: 22 Aug 2006

Citations (14)

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Read on this site (6)

O. Yazidi, H. Gritli & G. Chambaud. (2005) Electronic structure and reactivity of the CNO/NCO/CON isomers. Molecular Physics 103:24, pages 3321-3336.
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Heike Martini, ChristelM. Marian & Miljenko Peric. (1998) Theoretical investigation of fine-structure effects in the bending and symmetric stretching vibronic spectrum of FeH2 and FeD2. Molecular Physics 95:1, pages 27-42.
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Yan Li, Stuart Carter, Gerhard Hirsch & RobertJ. Buenker. (1993) Theoretical calculation of the potential surfaces and vibrational frequencies of the A 2Σ+ and X 2Π electronic states of the NCO radical. Molecular Physics 80:1, pages 145-152.
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Willi Reuter, Miljenko Perić & SigridD. Peyerimhoff. (1991) Ab initio study of the vibronic structure for the X2B1 and A2A1 electronic states of H2O+ . Molecular Physics 74:3, pages 569-589.
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B.F. Minaev, N.M. Ivanova & Z.M. Muldahmetov. (1989) MINDO/3 CI Study of NCO Spectrum and the Chemiluminescent Reaction N + CO → NCO + h. Spectroscopy Letters 22:7, pages 901-923.
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Miljenko Perić, K. Bhanuprakash & RobertJ. Buenker. (1988) Ab initio MRD-CI study of the Renner-Teller effect and spin-orbit coupling in the X 2Π ground state of BO2 . Molecular Physics 65:2, pages 403-412.
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Articles from other publishers (8)

Mwadham M. Kabanda, Indra Bahadur, Prashant Singh, Faruq Mohammad & Ahmed Abdullah Soleiman. (2023) Reactivity of Isocyanate Radical with Formic Acid in the Tropospheric and Outer Space Regions: A DFT and MP2 Investigation in Gaseous Phase. ChemistrySelect 8:48.
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David O. Kashinski, Tyler J. Radziewicz, Matthew G. Suarez, Constantine C. Stephens & Edward F. C. Byrd. (2021) Density functional theory calculation of the Renner–Teller effect in NCO : Preliminary assessment of exact exchange energy on the accuracy of the Renner coefficient . International Journal of Quantum Chemistry 121:23.
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David A. Gillett, Andrew L. Cooksy & John M. Brown. (2006) Infrared laser magnetic resonance spectroscopy of the ν3 fundamental and associated hot bands of the NCO free radical. Journal of Molecular Spectroscopy 239:2, pages 190-200.
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Isaac B. Bersuker. (2001) Modern Aspects of the Jahn−Teller Effect Theory and Applications To Molecular Problems. Chemical Reviews 101:4, pages 1067-1114.
Crossref
M. Perić, B. Engels & S. D. Peyerimhoff. 1995. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy 261 356 .
Willi Reuter & Sigrid D. Peyerimhoff. (1992) Ab initio study of the vibrational structure of the X 2A1 and A 2B1 electronic states of CH+2. Chemical Physics 160:1, pages 11-24.
Crossref
Miljenko Perić, Willi Reuter & Sigrid D. Peyerimhoff. (1991) Ab initio investigation of the vibronic structure in the C2H spectrum: Spin-orbit splitting of the vibronic levels. Journal of Molecular Spectroscopy 148:1, pages 201-212.
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Prabhakar Misra, C.Weldon Mathews & D.A Ramsay. (1988) Analysis of the band of 14NCO and 15NCO. Journal of Molecular Spectroscopy 130:2, pages 419-423.
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