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There are 197359 results for: content related to: Theoretical study of spectroscopic and molecular properties of several low-lying electronic states of CO molecule

  1. Spectroscopic constants and molecular properties of the X2Π and a4Σ electronic states of the SiF radical

    International Journal of Quantum Chemistry

    Volume 112, Issue 14, 15 July 2012, Pages: 2615–2622, De-Heng Shi, Wen-Tao Li, Jin-Feng Sun, Zun-Lue Zhu and Yu-Fang Liu

    Article first published online : 29 DEC 2011, DOI: 10.1002/qua.23275

  2. Spectroscopic constants and molecular properties of A3Σu+, B3Πg, W3Δu, and B′3Σu electronic states of the N2 molecule

    International Journal of Quantum Chemistry

    Volume 112, Issue 5, 5 March 2012, Pages: 1323–1342, De-Heng Shi, Wei Xing, Jin-Feng Sun, Zun-Lue Zhu and Yu-Fang Liu

    Article first published online : 18 MAY 2011, DOI: 10.1002/qua.23138

  3. MRCI investigations on dissociation energy and molecular constants of BCl(X1Σ+) radical

    International Journal of Quantum Chemistry

    Volume 111, Issue 12, October 2011, Pages: 2825–2834, De-Heng Shi, Hui Liu, Xiao-Niu Zhang, Jin-Feng Sun, Yu-Fang Liu and Zun-Lue Zhu

    Article first published online : 6 OCT 2010, DOI: 10.1002/qua.22699

  4. Spectroscopic parameter and molecular constant investigations for low-lying electronic states of Pmath image ion

    International Journal of Quantum Chemistry

    Volume 113, Issue 7, 5 April 2013, Pages: 902–907, Jie-Min Wang, Heng-Qiang Feng and Jin-Feng Sun

    Article first published online : 13 FEB 2012, DOI: 10.1002/qua.24010

  5. Spectroscopic investigations on AlH(X1Σ+) radical using multireference configuration interaction theory in combination with correlation-consistent quintuple basis set augmented with diffuse functions

    International Journal of Quantum Chemistry

    Volume 111, Issue 3, 5 March 2011, Pages: 554–562, De-Heng Shi, Hui Liu, Xiao-Niu Zhang, Jin-Feng Sun, Yu-Fang Liu and Zun-Lue Zhu

    Article first published online : 15 DEC 2009, DOI: 10.1002/qua.22433

  6. Structural parameters of the ground states of the quasi-stable diatomic anions CO, BF, and BCl as obtained by conventional Ab Initio methods

    International Journal of Quantum Chemistry

    Volume 115, Issue 12, June 15, 2015, Pages: 771–778, Ilias Magoulas, Aristotle Papakondylis and Aristides Mavridis

    Article first published online : 12 MAR 2015, DOI: 10.1002/qua.24899

  7. Spectroscopic investigations on BH+(X2Σ+) ion using MRCI method and correlation-consistent sextuple basis set augmented with diffuse functions

    International Journal of Quantum Chemistry

    Volume 111, Issue 10, 15 August 2011, Pages: 2171–2179, De-Heng Shi, Hui Liu, Jin-Ping Zhang, Jin-Feng Sun, Yu-Fang Liu and Zun-Lue Zhu

    Article first published online : 9 FEB 2010, DOI: 10.1002/qua.22493

  8. State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

    Journal of Computational Chemistry

    Volume 36, Issue 12, May 5, 2015, Pages: 907–925, Sudip Chattopadhyay, Rajat K. Chaudhuri and Uttam Sinha Mahapatra

    Article first published online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  9. Relativistic Electronic Structure Theory for Molecular Spectroscopy

    Standard Article

    Handbook of High-resolution Spectroscopy

    Remigius Mastalerz and Markus Reiher

    Published Online : 15 SEP 2011, DOI: 10.1002/9780470749593.hrs010

  10. Multireference configuration interaction study on spectroscopic parameters and molecular constants of PO and PO+

    International Journal of Quantum Chemistry

    Volume 112, Issue 3, 5 February 2012, Pages: 672–682, Jin-Feng Sun, Jie-Min Wang and De-Heng Shi

    Article first published online : 8 MAR 2011, DOI: 10.1002/qua.23040

  11. Structure and electronic spectra of the Cinline image anion

    Monthly Notices of the Royal Astronomical Society

    Volume 424, Issue 2, August 2012, Pages: 1224–1231, D. Hammoutene, M. Hochlaf and M. L. Senent

    Article first published online : 2 JUL 2012, DOI: 10.1111/j.1365-2966.2012.21299.x

  12. You have free access to this content
    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Article first published online : 22 OCT 2014, DOI: 10.1002/qua.24808

  13. MRCI study on spectroscopic parameters and molecular constants of the ground state of AsP(X1Σ+) molecule

    International Journal of Quantum Chemistry

    Volume 112, Issue 2, 15 January 2012, Pages: 532–539, Yu-Fang Liu, Yi Jia, De-Heng Shi and Jin-Feng Sun

    Article first published online : 8 MAR 2011, DOI: 10.1002/qua.23034

  14. Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation

    Journal of Computational Chemistry

    Volume 36, Issue 26, October 5, 2015, Pages: 1954–1972, Anirban Ghosh, Rajat K. Chaudhuri, Sudip Chattopadhyay and Uttam Sinha Mahapatra

    Article first published online : 13 AUG 2015, DOI: 10.1002/jcc.24037

  15. High-level ab initio calculations on HGeCl and the equilibrium geometry of the Ã1A″ state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl

    Journal of Computational Chemistry

    Volume 31, Issue 3, February 2010, Pages: 476–491, Daniel K. W. Mok, Foo-Tim Chau, Edmond P. F. Lee and John M. Dyke

    Article first published online : 4 JUN 2009, DOI: 10.1002/jcc.21331

  16. Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2

    Journal of Computational Chemistry

    Volume 31, Issue 12, September 2010, Pages: 2273–2285, Viktor Bezugly, Pawel Wielgus, Miroslav Kohout and Frank R. Wagner

    Article first published online : 25 MAR 2010, DOI: 10.1002/jcc.21519

  17. Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems

    Journal of Computational Chemistry

    Volume 24, Issue 12, September 2003, Pages: 1390–1400, Henryk A. Witek, Haruyuki Nakano and Kimihiko Hirao

    Article first published online : 8 JUL 2003, DOI: 10.1002/jcc.10311

  18. Accurate Quantum Chemical Calculations

    Advances in Chemical Physics, Volume 77

    Charles W. Bauschlicher, Stephen R. Langhoff, Peter R. Taylor, Pages: 103–161, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141267.ch3

  19. Theoretical investigations on the SH+(X3Σ) ion using coupled-cluster theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions

    International Journal of Quantum Chemistry

    Volume 109, Issue 6, May 2009, Pages: 1159–1166, De-Heng Shi, Jin-Ping Zhang, Yu-Fang Liu, Jin-Feng Sun and Zun-Lue Zhu

    Article first published online : 20 JAN 2009, DOI: 10.1002/qua.21918

  20. Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. I. Li2, Be2, B2, and C2

    Journal of Computational Chemistry

    Volume 31, Issue 7, May 2010, Pages: 1504–1519, Viktor Bezugly, Pawel Wielgus, Miroslav Kohout and Frank R. Wagner

    Article first published online : 17 DEC 2009, DOI: 10.1002/jcc.21437