检索结果-南通市图书馆

Chinese Physics B 2008年第8期17卷 2919-2924页

作者：王建坤吴振森 School of Science Xidian University

This paper calculates the equilibrium structure and the potential energy functions of the ground state (X 2 Σ + ) and the low lying excited electronic state (A 2 Π ) of CN radical are calculated by using CASSCF method. The potential energy curves are obtained by a least square fitting to the modified Murrell–Sorbie function. On the basis of physical theory of potential energy function, harmonic frequency (ω e ) and other spectroscopic constants (ω e χ e , β e and α e ) are calculated by employing the Rydberg–Klein–Rees method. The theoretical calculation results are in excellent agreement with the experimental and other complicated theoretical calculation data. In addition, the eigenvalues of vibrational levels have been calculated by solving the radial one-dimensional Schro¨dinger equation of nuclear motion using the algebraic method based on the analytical potential energy function.

关键词： potential energy function harmonic frequency vibrational levels algebraic method

Investigation of analytical harmonic frequency and potential energy function, vibrational levels for the X^2∑^＋ and A^2Л states of CN radical

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Chinese Physics B 2008年第8期17卷 2919-2924页

作者： Wang Jian-Kun Wu Zhen-Sen School of Science Xidian University Xi'an 710071 China

This paper calculates the equilibrium structure and the potential energy functions of the ground state （X^2∑^＋） and the low lying excited electronic state （A^2Л） of CN radical are calculated by using CASSCF method. The potential energy curves are obtained by a least square fitting to the modified Murrell-Sorbie function. On the basis of physical theory of potential energy function, harmonic frequency （ωe） and other spectroscopic constants （ωeχe, βe and αe） are calculated by employing the Rydberg-Klei-Rees method. The theoretical calculation results are in excellent agreement with the experimental and other complicated theoretical calculation data. In addition, the eigenvalues of vibrational levels have been calculated by solving the radial one-dimensional SchrSdinger equation of nuclear motion using the algebraic method based on the analytical potential energy function.

关键词： potential energy function harmonic frequency vibrational levels algebraic method

Low-lying electronic states of CuN calculated by MRCI method

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Chinese Physics B 2016年第10期25卷 109-113页

作者：张树东刘超 Shandong Provincial Key Laboratory of Laser Polarization and Information Technology Department of Physics Qufu Normal University

The high accuracy ab initio calculation method of multi-reference configuration interaction（MRCI） is used to compute the low-lying eight electronic states of *** potential energy curves（PECs） of the X;∑;,1;Π,2;∑;,1;△,1;△,1;∑;,1;Π,and;∑;in a range of R=0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu（;S;） + N（;S;） and Cu（;S;）+N（;D;） dissociation *** the possible vibrational levels,rotational constants,and spectral constants for the six bound states of X;∑;,1;Π,2;∑;,1;△,1;∑;,and 1;Π are obtained by solving the radial Schrdinger equation of nuclear motion with the Le Roy provided Level 8.0 *** the transition dipole moments from the ground state X;∑;to the excited states 1;Π and 2;∑;are calculated and the result indicates that the 2;∑-X;∑ transition has a much higher transition dipole moment than the 1;Π-X;∑;transition even though the l;Π state is much lower in energy than the 2;∑;state.

关键词： CuN electronic excited states MRCI calculation potential energy curves vibrational levels spectroscopic constants transition dipole moment

An ab initio investigation of the low-lying electronic states of BeH

在线全文

学校读者我要写书评

暂无评论

Chinese Physics B 2012年第8期21卷 156-160页

作者：董嫣然张树东侯圣伟程起元 Shandong Provincial Key Laboratory of Laser Polarization and Information Technology Department of PhysicsQufu Normal University

Potential energy curves （PECs） for the ground state （X2∑＋） and the four excited electronic states （A2∏, B2∏, C2∑＋, 4∏） of a Bell molecule are calculated using the multi-configuration reference single and double excited configuration interaction （MRCI） approach in combination with the aug-cc-pVTZ basis sets. The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm, and the equilibrium bond length Re and the vertical excited energy Te are determined directly. It is evident that the X2∑＋, A2∏, B2∏, C2∑＋ states are bound and 4∏ is a repulsive excited state. With the potentials, all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero （J = 0） by numerically solving the radial SchrSdinger equation of nuclear motion. Then the spectroscopic data are obtained including the rotation coupling constant w e, the anharmonic constant WeXe, the equilibrium rotation constant Be, and the vibration-rotation coupling constant ae. These values are compared with the theoretical and experimental results currently available, showing that they are in agreement with each other.

关键词： multi-configuration reference single and double excited configuration interaction method,Bell potential curves vibrational levels spectroscopic constants

Ab initio calculation of the ground and first excited states of the lithium dimer

在线全文

学校读者我要写书评

暂无评论

Communications in Theoretical Physics 2021年第12期73卷 129-136页

作者： JianJun Qi YuYao Bai QianQian Guo Yong-Chang Han Maksim B Shundalau Department of Physics Dalian University of TechnologyDalian 116024China DUT-BSU Joint Institute Dalian University of TechnologyDalian 116024China Physics Department Belarusian State UniversityMinskBelarus

Based on a high level ab initio calculation which is earned out with the multireference configuration interaction method under the aug-cc-pVXZ(AVXZ)basis sets,X=T,Q,5,the accurate potential energy curves(PECs)of the ground state X^(1)Σ_(g)^(+)and the first excited state A^(1)Σ_(u)^(+)of Li_(2)are *** fitting the ab initio potential energy points with the MurrellSorbie potential function,the analytic potential energy functions(APEFs)are *** molecular bond length at the equilibnum(R_(e)),the potential well depth(D_(e)),and the spectroscopic constants(B_(e),ω_(e),α_(e),andω_(e)χ_(e))for the X^(1)Σ_(g)^(+)state and the A^(1)Σ_(u)^(+)state are deduced from the *** vibrational energy levels of the two electronic states are obtained by solving the time-independent Schrodmger equation with the Founer gnd Hamiltonian *** the spectroscopic constants and the vibrational levels agree well with the experimental *** Franck-Condon factors(FCFs)corresponding to the transitions from the vibrational level(v’=0)of the ground state to the vibrational levels(v"=0-74)of the first excited state have been *** FCF for the vibronic transition of A^(1)Σ_(u)^(+)(v"=0)←X^(1)Σ_(g)^(+)(v’=0)is the *** PECs and corresponding spectroscopic constants provide reliable theoretical references to both the spectroscopic and the molecular dynamic studies of the Li_(2)dimer.

关键词： potential energy curve spectroscopic constants vibrational levels

Multireference configuration interaction potential curve and analytical potential energy function of the ground and low-lying excited states of CdSe

在线全文

学校读者我要写书评

暂无评论

Chinese Physics B 2007年第12期16卷 3668-3674页

作者：高峰杨传路胡振彦王美山 Department of Physics Ludong University Yantai 264025 China

The potential energy curves （PECs） of the ground state （^3∏） and three low-lying excited states （^1∑, ^3∑,^1∏） of CdSe dimer have been studied by employing quasirelativistic effective core potentials on the basis of the complete active space self-consistent field method followed by multireference configuration interaction calculation. The four PECs are fitted to analytical potential energy functions using the Murrel-Sorbie potential function. Based on the PECs, the vibrational levels of the four states are determined by solving the Schrodinger equation of nuclear motion, and corresponding spectroscopic constants are accurately calculated. The equilibrium positions as well as the spectroscopic constants and the vibrational levels are reported. By our analysis, the ^3∏ state, of which the dissociation asymptote is Cd（^1S）＋ Se（^3p）, is identified as a ground state of CdSe dimer, and the corresponding dissociation energy is estimated to be 0.39eV. However, the first excited state is only 1132.49cm^-1 above the ground state and the ^3∑ state is the highest in the four calculated states.

关键词： potential energy curve multireference configuration interaction spectroscopic con- stants vibrational levels

Accurate ab initio-based analytical potential energy function for S_2(~1△_g) via extrapolation to the complete basis set limit

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Chinese Physics B 2015年第1期24卷 201-207页

作者：张路路高守宝孟庆田宋玉志 College of Physics and Electronics Shandong Normal University

The potential energy curves（PECs） of the first electronic excited state of S2（a^1△g） are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlationconsistent basis sets from Dunning： aug-cc-p VX Z（X = T, Q, 5, 6）. In order to obtain PECs with high accuracy, PECs calculated with aug-cc-p V（Q, 5）Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function（APEF） using the extended Hartree–Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schr o¨dinger equation numerically with the APEFs obtained at the AV6 Z and the extrapolated AV（Q, 5）Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants.

关键词： multi-reference configuration interaction method(MRCI) analytical potential energy functions vibrational levels spectroscopic parameters