Search Results

There are 32521 results for: content related to: Spectroscopic parameter and molecular constant investigations for low-lying electronic states of P   2 + ion

  1. Theoretical study of spectroscopic and molecular properties of several low-lying electronic states of CO molecule

    International Journal of Quantum Chemistry

    Volume 113, Issue 7, 5 April 2013, Pages: 934–942, De-Heng Shi, Wen-Tao Li, Jin-Feng Sun and Zun-Lue Zhu

    Version of Record online : 21 FEB 2012, DOI: 10.1002/qua.24036

  2. 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

    Version of Record online : 29 DEC 2011, DOI: 10.1002/qua.23275

  3. 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

    Version of Record online : 18 MAY 2011, DOI: 10.1002/qua.23138

  4. 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

    Version of Record online : 6 OCT 2010, DOI: 10.1002/qua.22699

  5. 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

    Version of Record online : 9 FEB 2010, DOI: 10.1002/qua.22493

  6. 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

    Version of Record online : 8 MAR 2011, DOI: 10.1002/qua.23040

  7. DFT and Ab Initio calculations of spectroscopic properties of tetramethyltin and of its cation

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2032–2042, A. Dhouib, M. Abderrabba, K. Essalah, V. Brites and M. Hochlaf

    Version of Record online : 16 MAR 2011, DOI: 10.1002/qua.23011

  8. 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

    Version of Record online : 15 DEC 2009, DOI: 10.1002/qua.22433

  9. 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

    Version of Record online : 12 MAR 2015, DOI: 10.1002/qua.24899

  10. Investigations on spectroscopic properties of ND(X3Σ) radical 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 2, 2009, Pages: 202–209, De-Heng Shi, Ben-Hai Yu, Jin-Ping Zhang, Yu-Fang Liu and Zheng-He Zhu

    Version of Record online : 14 AUG 2008, DOI: 10.1002/qua.21802

  11. 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

    Version of Record online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  12. 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

    Version of Record online : 13 AUG 2015, DOI: 10.1002/jcc.24037

  13. 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

    Version of Record online : 20 JAN 2009, DOI: 10.1002/qua.21918

  14. Multireference configuration interaction and coupled-cluster calculations on the X3Σ, a1Δ, and b1Σ+ states of the NF molecule

    International Journal of Quantum Chemistry

    Volume 104, Issue 4, 5 September 2005, Pages: 458–467, Stavros Kardahakis, Jiří Pittner, Petr Čársky and Aristides Mavridis

    Version of Record online : 25 APR 2005, DOI: 10.1002/qua.20618

  15. Spectroscopic investigations on the HCl(X2Π) ion using coupled-cluster theory in combination with the correlation-consistent quintuple basis set augmented with diffuse functions

    International Journal of Quantum Chemistry

    Volume 110, Issue 8, July 2010, Pages: 1481–1488, De-Heng Shi, Jin-Ping Zhang, Jin-Feng Sun, Hui Liu, Yu-Fang Liu, Zun-Lue Zhu and Zheng-He Zhu

    Version of Record online : 13 OCT 2009, DOI: 10.1002/qua.22300

  16. 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

    Version of Record online : 2 JUL 2012, DOI: 10.1111/j.1365-2966.2012.21299.x

  17. Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon

    International Journal of Quantum Chemistry

    Volume 76, Issue 2, 2000, Pages: 205–221, Tanja Van Mourik and Thom H. Dunning Jr.

    Version of Record online : 7 FEB 2000, DOI: 10.1002/(SICI)1097-461X(2000)76:2<205::AID-QUA10>3.0.CO;2-C

  18. Ab initio calculations of weakly bonded He2 and Be2 molecules by MRCI method with pseudo-natural molecular orbitals

    International Journal of Quantum Chemistry

    Volume 111, Issue 11, September 2011, Pages: 2560–2567, Alexander V. Mitin

    Version of Record online : 31 AUG 2010, DOI: 10.1002/qua.22691

  19. MRCI study of the photoelectron spectrum of GeC and GeSi and their GeC+ and GeSi+ ions

    International Journal of Quantum Chemistry

    Volume 106, Issue 13, 2006, Pages: 2677–2688, Leonardo T. Ueno, L. R. Marim, A. Dal Pino Jr. and Francisco B. C. Machado

    Version of Record online : 23 JUN 2006, DOI: 10.1002/qua.21069

  20. Franck–Condon simulation of the photoelectron spectrum of AsCl2 and the photodetachment spectrum of AsClmath image employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl2

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1648–1660, Daniel K. W. Mok, Edmond P. F. Lee, Foo-Tim Chau and John M. Dyke

    Version of Record online : 15 FEB 2011, DOI: 10.1002/jcc.21743