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Elsevier电子期刊(63)

在“Elsevier电子期刊”中，命中：63条，耗时：0.0309855 秒

在所有数据库中总计命中：105条

1.Theoretical investigation of the lowest-lying electronic structure of LuI molecules

作者：J. Assaf ; F. Taher ; S. Magnier

关键词：CASSCF/MRCI ; Diatomic molecules ; Electronic structure ; Spectroscopic constants

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：24 January, 2014

2.On the theoretical description of nuclear quadrupole coupling in 螤 states of small molecules

作者：J. Fi拧er ; R. Pol谩k

关键词：螤 States ; Nuclear quadrupole coupling constant ; Electric dipole moment ; Diatomic spectroscopic constant

刊名：Chemical Physics

出版年：8 November, 2013

3.Tables of radiative transition probabilities for the main diatomic molecular systems of OH, CH, CH⁺, CO and CO⁺ occurring in CO-H₂ syngas-type plasma

作者：T. Billoux ; Y. Cressault ; A. Gleizes

关键词：CO&ndash ; H2 plasma ; Diatomic molecules ; Transition probabilities ; Vibrational&ndash ; rotational coupling

刊名：Journal of Quantitative Spectroscopy and Radiative Transfer

出版年：January, 2014

4.Theoretical investigation of electronic states and spectroscopic properties of tellurium selenide molecule employing relativistic effective core potentials

作者：Surya Chattopadhyaya^a ; ^{surya_ju@yahoo.com" class="auth_mail} ; Abhijit Nath^a ; Kalyan Kumar Das^b

关键词：Tellurium selenide ; Configuration interaction ; Relativistic effective core potentials ; Spin&ndash ; orbit coupling ; Potential energy curves ; Electronic states

刊名：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

出版年：24 April, 2014

5.The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces

作者：Zhuangfei Kou ; Jun Shen ; Enhua Xu ; Shuhua Li ; ^{shuhua@nju.edu.cn}

关键词：Coupled-cluster theory ; Active orbital ; Open-shell molecules ; Potential energy surface ; Multireference

刊名：Chemical Physics

出版年：2012

6.Range-separated density functional theory: A 4-component relativistic study of the rare gas dimers He₂, Ne₂, Ar₂, Kr₂, Xe₂, Rn₂ and Uuo₂

作者：Ossama Kullie^a ; Trond Saue^b ; ^{trond.saue@isamc.ups-tlse.fr}

关键词：Density functional theory ; SCF calculations ; Wave functions ; Second-order Mø ; ller&ndash ; Plesset perturbation theory ; Spectroscopic constants ; Dispersion forces ; Rare gas dimers ; Helium ; Neon ; Argon ; Krypton ; Radon ; Element 118 ; Relativistic electron

刊名：Chemical Physics

出版年：2012

7.Rovibrational energies of B₂H₂() from an explicitly correlated potential energy surface

作者：Vincent Brites ; C茅line L茅onard

关键词：B2H2 ; CCSD(T)-F12 ; Ab initio ; Spectroscopy

刊名：Computational and Theoretical Chemistry

出版年：1 December, 2013

8.Large electron correlation effect leading to BeBe bond

作者：Gwang-Hi Jeung ^{jeung@up.univ-mrs.fr}

关键词：Chemical bonding ; Electron correlation ; Potential energy curves ; Spectroscopic constants ; Excited states

刊名：Comptes Rendus Chimie

出版年：2012

9.Assessment of B3LYP combined with various ECP basis sets for systems containing Pd, Sn, and Pb

作者：Piotr Matczak ; ^{p.a.matczak@gmail.com}

关键词：ECP basis sets ; B3LYP ; Diatomic molecules ; Pd&ndash ; Sn ; Pd&ndash ; Pb ; Catalytic semihydrogenation of alkynes

刊名：Computational and Theoretical Chemistry

出版年：2012

10.Systematics of spectroscopic constants of homonuclear diatomic molecules

作者：Y.P. Varshni

关键词：Potential energy functions ; Spectroscopic constants ; Homonuclear diatomic molecules

刊名：Chemical Physics

出版年：2007

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