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1.
MRCI study of spectroscopic and molecular properties of X1Σg+ and A1Πu electronic states of the C2 radical 下载免费PDF全文
The potential energy curves (PECs) of X1Σ+g and A1Πu electronic states of the C2 radical have been studied using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the aug-cc-pV6Z basis set for internuclear separations from 0.08 nm to 1.66 nm. With these PECs of the C2 radical,the spectroscopic parameters of three isotopologues ( 12C2 ,12C13C and 13C2 ) have been determined. Compared in detail with previous studies reported in the literature,excellent agreement has been found. The complete vibrational levels G(υ),inertial rotation constants B υ and centrifugal distortion constants D υ for the 12C2 ,12C13C and 13C2 isotopologues have been calculated for the first time for the X1Σ+g and A1Πu electronic states when the rotational quantum number J equals zero. The results are in excellent agreement with previous experimental data in the literature,which shows that the presented molecular constants in this paper are reliable and accurate. 相似文献
2.
Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule 下载免费PDF全文
The potential energy curves (PECs) of three low-lying electronic states (X1Σg+, w3Δu, and W1Δu)of P2 molecule are investigated using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent basis set in the valence range. The PECs of the electronic states involved are modified by the Davidson correction and extrapolated to the complete basis set (CBS) limit. With these PECs, the spectroscopic parameters of the three electronic states are determined and compared in detail with the experimental data. The comparison shows that excellent agreement exists between the present results and the available experimental data. The complete vibrational states are computed for the w3Δu, and W1Δu electronic states when the rotational quantum number J equals zero and the vibrational level G(v), the inertial rotation constant Bv, and the centrifugal distortion constant Dv of the first 30 vibrational states are reported, which accord well with the experimental data. The present results show that the two-point extrapolation scheme can obviously improve the quality of spectroscopic parameters and molecular constants. 相似文献
3.
运用量子亏损理论,并与参考系变换及本征通道R-矩阵法相结合,建立了描述氢分子里德伯态的预解离过程的理论方法.通过对氢分子的3pπD1πu+和4pσ B″1Σu+电子态的预解离过程的研究,阐明其解离的机理,并给出预解离的线宽.
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采用Davidson修正的内收缩多参考组态相互作用方法及Dunning等的相关一致基aug-cc-pV6Z计算了B2分子X3∑g-和A3Πu电子态的势能曲线.利用总能量外推公式,将两个电子态的总能量分别外推至完全基组极限.对势能曲线进行核价相关修正及相对论修正计算,得到了同时考虑两种效应修正的外推势能曲线.通过同位素质量识别,得到了主要的同位素分子11B11B和10B11B的X3Σg-和A3Ⅱu电子态的光谱常数Te,Re,ωe,ωexe,ωeye,Be,βe和γe.求解双原子分子核运动的径向Schr(o|¨)dinger方程,找到了无转动的同位素分子11B2(X3Σg-,A3Πu)和10B11B(X3∑g-,A3Πu)的全部振动态.针对每一同位素分子的每一振动态,分别计算了其振动能级和惯性转动常数等分子常数,它们均与已有的实验结果较为一致.其中,10B11B(AΠu)分子的光谱常数和分子常数属首次报道. 相似文献
7.
The 7Li2 51Σg+ and 61Σg+ states have been studied both experimentally and theoretically. Vibrational levels v=1-26 of the 51Σg+ state and v=2-14 of the 61Σg+ state were observed using pulsed optical-optical double resonance technique. The 51Σg+ state has an unusual potential energy curve with a shelf near v=11. Dunham coefficients for the v=0-9 levels of the 51Σg+ state have been obtained. RKR potential energy curves of these two were generated. Ab initio potentials are in good agreement with the RKR potentials. 相似文献
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The emission spectrum of InBr molecule has been recorded in the region 350–400 nm on BOMEM DA8 Fourier transform spectrometer
at an apodized resolution of 0.06 cm−1 using microwave excitation technique. About 61 violet degraded and single headed bands have been recorded and are classified
into two band systems, viz. A3Π0-X1Σ+ and B3Π1-X1Σ+. A few new bands have been observed and are fitted in the vibrational schemes of the two systems. Revised vibrational constants
have been determined. The vibrational assignments have been confirmed by observing isotope effect due to InBr81 in the 30 bands of the A3Π0-X1Σ+ system and 19 bands of the B3Π1-X1Σ+ system. The analysis is further supported by calculating the Franck-Condon factor for InBr79 and InBr81 molecules. The following vibrational constants (in cm−1) have been determined from the analysis:
相似文献
9.
Vibration-rotation and deperturbation analysis of A2Π-X2Σ+ and B2Σ+-X2Σ+ systems of the CaI molecule
Doppler-limited laser excitation spectroscopy employing narrow-band fluorescence detection was used to obtain a rotational and vibrational analysis in the (0, 0) and (1, 1) bands of the A2Π-X2Σ+ system and the (4, 2) (3, 1), (0, 0), (0, 1), (1, 2), (2, 3), and (3, 4) bands of the B2Σ+-X2Σ+ system of CaI. The A and B states are deperturbed to obtain spectroscopic constants and Franck-Condon factors. Deperturbation was necessary because of the small separation of the A and B states relative to the A ~ B interaction strength and the A2Π spin-orbit splitting. The main deperturbed constants (in cm?1) are
0 | 15 624.67(5) | 15 700.52(12) | ||
238.7496(33) | 241.19(7) | 242.63(17) | ||
0.62789(64) | 0.53(5) (Pekeris) | 1.17(12) (Pekeris) | ||
0.0693254(84) | 0.070460(14) | 0.071572(22) | ||
2.640(35) | 2.15(10) | 3.95(2) | ||
— | 45.8968(52) | — | ||
2.8286(2) | 2.8057(3) | 2.7839(4) |
0 | 15 958.41 (10) | 16 383.137 (6) | ||
285.732 (9) | 288.56 (20) | 285.747 (9) | ||
0.840 (4) | — | 0.954 (4) | ||
0.094466141 (30) | 0.0957343 (20) | 0.0965151 (20) | ||
0.000403551 (40) | 0.0004327 (20) | 0.0004483 (15) | ||
(spin-rot.) | 0.00301484 (50) | — | 0.068767 (79) | |
— | ?0.066834 (64) | — | ||
— | 59.175 (1) | — |
20195.23 | 29.10 | 0.00891 | 5.340733 | |
(1) | 13913.42 | 18.44 | 0.00781 | 5.697722 |
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