Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the X1∑+g state of sodium dimer |
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引用本文: | 余本海,戴启润,施德恒,刘玉芳.Investigations on spectroscopic parameters, vibrational levels, classical turning points and inertial rotation and centrifugal distortion constants for the X1∑+g state of sodium dimer[J].中国物理 B,2007,16(10):2962-2967. |
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作者姓名: | 余本海 戴启润 施德恒 刘玉芳 |
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作者单位: | (1)College of Physics and Electronic Engineering, Xinyang Normal
University, Xinyang 464000, China; (2)College of Physics and Electronic Engineering, Xinyang Normal
University, Xinyang 464000, China; (3)College of Physics and Electronic Engineering, Xinyang Normal
University, Xinyang 464000, China;College of Physics and Information Engineering, Henan Normal
University, Xinxiang 453007, China; (4)College of Physics and Information Engineering, Henan Normal
University, Xinxiang 453007, China |
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基金项目: | Project supported by the National Natural Science Foundation of
China (Grant No~10574039), the Henan Innovation for
University Prominent Research Talents (Grant No~2006KYCX002) and the
Natural Science Foundation of Henan Province (Grant Nos~2006140008 and |
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摘 要: | The density functional theory (B3LYP, B3P86) and the quadratic
configuration-interaction method including single and double
substitutions (QCISD(T), QCISD) presented in Gaussian03 program
package are employed to calculate the equilibrium internuclear
distance $R_{\rm e}$, the dissociation energy $D_{\rm e }$ and the
harmonic frequency $\omega _{\rm e}$ for the $X{}^{1}\Sigma^{ +
}_{\rm g}$ state of sodium dimer in a number of basis sets. The
conclusion is gained that the best $R_{\rm e}$, $D_{\rm e}$ and
$\omega _{\rm e}$ results can be attained at the
QCISD/6-311G(3df,3pd) level of theory. The potential energy curve at
this level of theory for this state is obtained over a wide
internuclear separation range from 0.16 to 2.0~nm and is fitted to
the analytic Murrell--Sorbie function. The spectroscopic parameters
$D_{\rm e}$, $D_{0}$, $R_{\rm e}$, $\omega _{\rm e}$,
$\omega _{\rm e}\chi _{\rm e}$,
$\alpha _{\rm e}$
and $B_{\rm e}$ are calculated to be 0.7219~eV,
0.7135~eV, 0.31813~nm, 151.63~cm$^{ - 1}$, 0.7288~cm$^{ - 1}$,
0.000729~cm$^{ - 1}$ and 0.1449~cm$^{ - 1}$, respectively, which are in good
agreement with the measurements. With the potential obtained at the
QCISD/6-311G(3df,3pd) level of theory, a total of 63 vibrational
states is found when $J=0$ by solving the radial Schr\"{o}dinger equation
of nuclear motion. The vibrational level, corresponding classical turning
point and inertial rotation constant are computed for each vibrational
state. The centrifugal distortion constants
($D_{\upsilon }\, H_{\upsilon }$,
$L_{\upsilon }$, $M_{\upsilon }$, $N_{\upsilon }$ and $O_{\upsilon })$ are
reported for the first time for the first 31 vibrational states when $J=0$.
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关 键 词: | 钠二聚物 离解能 振动态 转折点 离心畸变 密度泛函理论 |
收稿时间: | 2006-12-31 |
修稿时间: | 1/1/2007 12:00:00 AM |
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