Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X [sup 1]Σ[sub g][sup +], B [sup 1]Δ[sub g], and B[sup ʹ] [sup 1]Σ[sub g][sup +] states of C[sub 2]
- 期刊名称The Journal of Chemical Physics
- 作者Varandas, A. J. C.
- 卷第129卷
- 期第23期
- 印刷ISSN0021-9606
- 文件大小1067.54KB
- 发表时间2008
- DOI10.1063/1.3036115
Spectroscopic and electric properties of NaH and NaD: Extrapolation to the complete basis set limitTaylor, Brian K.; Newman, Philip R. · The Journal of Chemical Physics · 2003
Evaluation of Alkali Metal Cation Affinities and Basicities Using Extrapolation to the Complete Basis Set LimitMayeux, Charly; Burk, Peeter · The Journal of Physical Chemistry A · 2014
Extrapolation of Hartree–Fock and multiconfiguration self-consistent-field energies to the complete basis set limitPansini, F. N. N.; Neto, A. C.; Varandas, A. J. C. · Theoretical Chemistry Accounts · 2016
Accurate potential energy curve and spectroscopic properties of S <sub/>2</sub> ( <i>b</i> <sup>1</sup> ∑ <sub/><i>g</i> </sub><sup>+</sup> ) via extrapolation to the complete basis set limitZhang, Lu-Lu; Zhang, Jing; Meng, Qing-Tian; Song, Yu-Zhi · Physica Scripta · 2015
Accurate global potential energy surface by extrapolation to the complete basis set limit and dynamics studies for ground state of H2S−Ma, H.Y.; Guo, Q.; Li, Y.Q. · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy · 2019
Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH <sub/>2</sub>Li, Yongqing; Yuan, Jiuchuang; Chen, Maodu; Ma, Fengcai; Sun, Mengtao · Journal of Computational Chemistry · 2013
Accurate ab initio potential energy curves for the classic Li–F ionic-covalent interaction by extrapolation to the complete basis set limit and modeling of the radial nonadiabatic couplingVarandas, A. J. C. · The Journal of Chemical Physics · 2009
Potential Energy Surface for Ground-State H <sub/>2</sub> S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction DynamicsSong, Y. Z.; Caridade, P. J. S. B.; Varandas, A. J. C. · The Journal of Physical Chemistry A · 2009
The control and data acquisition system for the ISTTOK heavy ion beam diagnosticC. A. F. Varandas; A. J. Batista; C. Correia; A. Malaquias; J. C. Mata; A. Praxedes; A. P. Rodrigues; J. Sousa; W. Toledo; J. A. C. Cabral · 1995
Portuguese research program on nuclear fusionC. A. F. Varandas; J. A. C. Cabral; M. E. Manso; F. Serra · 1994
Dynamics Study of the H + ArO <sub/>2</sub> Multichannel ReactionMarques, J. M. C.; Wang, W.; Pais, A. A. C. C.; Varandas, A. J. C. · The Journal of Physical Chemistry · 1996
NAFTA EXECUTIVE ROUNDTABLECombo, A.; Batista, A. J. N.; Sousa, J.; Varandas, C. A. F. · Journal of Applied Corporate Finance · 1993
Toward the modeling of the NO2(2A″) manifoldV. C. Mota; P. J. S. B. Caridade; A. J. C. Varandas · 2011
The rational fraction representation of diatomic potentialsJ. N. Murrell; A. J. C. Varandas; J. Brandão · 1987
2006, Volume 110AVarandas, A. J. C. · The Journal of Physical Chemistry A · 2007
Liquid gallium jet–plasma interaction studies in ISTTOK tokamakR.B. Gomes; H. Fernandes; C. Silva; A. Sarakovskis; T. Pereira; J. Figueiredo; B. Carvalho; A. Soares; P. Duarte; C. Varandas; O. Lielausis; A. Klyukin; E. Platacis; I. Tale; A. Alekseyv · 2009
Steered transition path samplingGuttenberg, Nicholas; Dinner, Aaron R.; Weare, Jonathan · The Journal of Chemical Physics · 2012
Mixing normal and anomalous diffusionGeyer, Tihamér · The Journal of Chemical Physics · 2012
Perspective: Supercooled liquids and glassesEdiger, M. D.; Harrowell, Peter · The Journal of Chemical Physics · 2012
Microwave Absorption in Compressed CO2Ho, W. · The Journal of Chemical Physics · 1966
Perspective: Nonadiabatic dynamics theoryTully, John C. · The Journal of Chemical Physics · 2012
Thermodynamics of Crystals and MeltingBorn, Max · The Journal of Chemical Physics · 1939
Magnetic Equivalence of Nuclear SpinsMusher, J. I. · The Journal of Chemical Physics · 1967
Equation of State for Hard SpheresThiele, Everett · The Journal of Chemical Physics · 1963