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利用紧束缚近似下的格林函数方法,讨论了Si中硫属元素混对杂质(即S0/Se0,S0/Te0和Se0/Te0)基态的电子结构。混对杂质在Si禁带中引入两个A1能级,其中成键性的A1能级位置在反键性的A1能级之上。数值计算得到的混对杂质能级与实验符合得相当好。理论分析表明,在Si中测到的那些未定的比最近邻混对杂质能级更浅的能级(S0/Se0(X1),S0/Te0(X1),Se0/Te0(X1)…)不是由非最近邻位型的混对杂质引入的。本文还指出了一个极性分子放入Si晶体中,两个不同原子间s波函数的转移方向与通常极性分子相反,并讨论其物理原因。
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P.F. Bernath R.W. Field B. Pinchemel Y. Lefebvre J. Schamps 《Journal of Molecular Spectroscopy》1981,88(1):175-193
Laser excitation spectra have been recorded for Ca79Br and Ca81Br in the spectral region 600–630 nm. The use of a 1-m monochromator as a narrow band pass filter (1–2 cm?1) has allowed rotational analysis of the 0-0, 1-1, and 2-2 bands of the B2Σ+ - X2Σ+ transition and the 0-0 and 1-1 bands of the A2Π - X2Σ+ transition. A few additional lines of the 0-1, 1-2, 1-0, and 2-1 bands of the B-X system were used to obtain band origins for vibrational analysis. The main constants for Ca79Br are (in cm?1):
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) | — |
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) |
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