Theoretical studies on the low-lying electronic states of the HSO neutral radical and its cation

Li  BT; Wei  ZZ; Zhang  HXSun  CC

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Theoretical studies on the low-lying electronic states of the HSO neutral radical and its cation

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Using the complete active space self-consistent field (CASSCF) method with large atomic natural orbital (ANO-L) basis set, four electronic states of the HSO neutral radical are optimized. The vertical transitions of the HSO neutral radical are investigated by using the same method under the basis set of ANO-L functions augmented with a series of adapted 1s1p1d Rydberg functions, through which eight valence states and eight Rydberg states are probed. Ionic states of the HSO neutral radical are extensively studied in both cases of the adiabatic and vertical ionization, from which the relatively complete understanding of ionization energies is given. To include further correlation effects, the second-order perturbation method (CASPT2) is implemented, and the comparison between CASSCF and CASPT2 methods is performed.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第36期|10643-10650|共8页
作者
Li BT; Wei ZZ; Zhang HXSun CC;
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作者单位

Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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LASER EXCITATION SPECTROSCOPY; ATMOSPHERIC SULFUR CHEMISTRY; POTENTIAL-ENERGY SURFACE; SOH ISOMERS; BASIS-SETS; MASS-SPECTROMETRY; REACTION DYNAMICS; HYDROGEN-SULFIDE; WAVE-FUNCTIONS; POSITIVE-IONS;

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Theoretical studies on the low-lying electronic states of the HSO neutral radical and its cation

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