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Potential energy surfaces for low-lying electronic states of SO_2

Science china chemistry 2006年第4期49卷 289-295页

作者： li anyang1, suo bing2. wen zhenyi2.& wang yubin2.1. shanxi key laboratory of physico-inorganic chemistry, Department of {2., northwest university, xi’an 710069, china 2. Institute of Modern Physics, northwest university, xi’an 710069, china 1. shanxi key {2. of {2.-inorganic chemistry Department of Chemistry Northwest University Xi’an 710069 China 2. Institute of Modern Physics Northwest University Xi’an 710069 China

The potential energy surfaces for the nine low-lying electronic states of SO2.have been constructed by using the multi-reference second order perturbation theory (MRPT2. with the basis set cc-pVTZ. The optimized geometries and the adiabatic excitation energies of these states are in good agreement with experiments and previous calculations. The crossings and avoided crossings dis- played in the potential energy surfaces are expounded.

关键词： cross of PES, MRPT2. SO2 (sulfur dioxide).

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A modified multi-reference second order perturbation theory

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中国科学：化学英文版 2010年第4期53卷 933-939页

作者： li anyang1, HAN Huixian2. suo {2.{2.3, wang yubin3 & wen zhenyi3 1Institute of Computational chemistry, Chongqing university of Post and Telecommunications, Chongqing 400065, china 2.epartment of Physics, northwest university, xi’ an {12., china 3Institute of Modern Physics, northwest university, xi’ an {12., china 1. Institute of Computational chemistry Chongqing University of Post and Telecommunications Chongqing 400065 China2. Department of Physics Northwest University Xi’ an 710069 China3. Institute of Modern Physics Northwest University Xi’ an 710069 China

A new scheme with extended model space is proposed to improve the calculation of multi-reference second order perturbation theory (MRPT2.. The new scheme preserves the concise code structure of the original program, and avoids intruder states in constructions of the potential energy surface, which is confirmed by a series of comparable calculations. The new MRPT2.program is an available tool for the research of molecular excited states and electronic spectrum.

关键词： perturbation theory multi-reference intruder state

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New implementation of the configuration-based multi-reference second order perturbation theory

New implementation of the configuration-based multi-referenc...

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第六届全国物理无机化学会议

作者： Yibo Lei~1,yubin wang~2.Huixian Han~3,Qi Song~2.{2.{2. suo~2.zhenyi wen~(1,2.*) 1 key laboratory of Synthetic and Natural Functional Molecule chemistry of Ministry of Education, The College of chemistry & Materials Science,Shaanxi key laboratory of physico-inorganic chemistry,northwest university,xi’an 710069,P.R.china 2.Institute of Modern Physics,northwest university,xi’an 710069,P.R.china 3 Physics Department,northwest university,xi’an 710069,P.R.china

We present an improved version of the configuration-based multi-reference second-order perturbation approach(CB-MRPT2.according to the formulation of lindgren on perturbation theory of a degenerate model *** version involves a reclassification of the perturbation functions and new algorithms to calculate matrix elements in the perturber energy expressions utilizing the graphical unitary group approach(GUGA)and the hole-particle *** diagonalize-then-perturb(DP),including Rayleigh-Schrodinger(RS)and Brillouin-Wigner(BW),and diagonalize-then-perturb-then-diagonalize(DPD)modes have been *** new CB-MRPT2.method is applied to several typical systems and current some hot issues:(1)the vertical excitation energies for several states of CO and N,(2.energy comparison and timing of the ground state of CH, (3)the quasi-degeneracy of states in liF,(4)the intruder state problems of AgH and(5)the relative energies of di-copper-oxygen-ammonia complex *** results indicate that the computational accuracy and efficiency of the presented methods are competitive and *** should be emphasized that the DPD method rectifies naturally the shortcomings of liF potential energy curves constructed by the original second order complete active space perturbation theory(CASPT2.,without having to recourse to the so-called state *** CASPT2. the new methods give the same energy ordering for the two di-copper-oxygen-ammonia isomers as the previous multi-reference configuration interaction with single and double excitations(MRCISD)*** new CB-MRPT2.method is shown to be a useful tool to study small to medium-sized systems.

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