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Overtones of the Si-H stretching-bending polyad in SiHD3 : internal coordinate force field, ab initio dipole moment surfaces, and band intensities

机译：SiHD3中Si-H拉伸弯曲多态的泛音：内部坐标力场，从头算起的偶极矩表面和能带强度

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Lin Hai; Bufcrger Hans; He Sheng-Gui; Yuan Lan-Feng; Breidung Jufcrgen; Thiel Walter;
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年度 2001
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正文语种 eng
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1. Overtones of the Si-H Stretching-Bending Polyad in SiHD_3: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities [J] . Hai Lin, Hans Burger, Sheng-Gui He, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第25期

机译：SiHD_3中Si-H拉伸弯曲双键的泛音：内部坐标力场，从头算起的偶极矩表面和能带强度
2. The Si-H stretching-bending overtone polyads of SiHF_3: Assignments, band intensities, internal coordinate force field, and ab initio dipole moment surfaces [J] . Hai Lin, Hans Burger, El Bachir Mkadmi, The Journal of Chemical Physics . 2001,第3期

机译：SiHF_3的Si-H伸缩弯曲泛音双键：配位，能带强度，内部坐标力场和从头算起的偶极矩表面
3. Calculation of the Si-H stretching-bending overtones in SiHCl_3 employing ab initio potential energy and dipole moment surfaces [J] . Sheng-Gui He, Hai Lin, Hans Burger, The Journal of Chemical Physics . 2002,第1期

机译：使用从头算势能和偶极矩表面计算SiHCl_3中的Si-H伸缩弯曲泛音
4. Band analysis, dipole moment function, and hyperfine structure of fundamental and first overtone vibration-rotation bands of HI gas [C] . M. O. Bulanin, A. V. Domanskaya, L. M. Grigorev, Symposium on High-Resolution Molecular Spectroscopy . 2004

机译：频段分析，偶极力矩函数和高血清结构的基本和首先泛音振动旋转带
5. Sampling the potential energy surface of a DNA duplex damaged by a food carcinogen: Force field parameterization by ab initio quantum calculations and conformational searching using molecular mechanics computations. [D] . Wu, Xiangyang. 1999

机译：采样被食物致癌物破坏的DNA双链体的势能表面：通过从头算量子计算和使用分子力学计算进行构象搜索，对力场进行参数化。
6. Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces [O] . Jon R. Maple, Uri Dinur, Arnold T. Hagler 1988

机译：从头算能量表面推导分子力学和动力学的力场
7. Overtones of the Si−H Stretching−Bending Polyad in SiHD₃: Internal Coordinate Force Field, ab initio Dipole Moment Surfaces, and Band Intensities [O] . Lin H., Bürger H., He S., 2001

机译：siHD _{3 中si-H拉伸弯曲多边形的泛音：内部坐标力场，从头偶极矩表面和带强度}
8. Ab Initio Study of the Electric Dipole Transition Moment for the Electronic X toC Transition in Acetylene: Theoretical Predictions of the Absorption and Magnetic Circular Dichroism Intensities [R] . Jensen, J. O., Adams, G. F., Chabalowski, C. F. 1990

机译：用于乙炔电子X toC跃迁的电偶极跃迁矩的从头算研究：吸收和磁圆二色性强度的理论预测

Overtones of the Si-H stretching-bending polyad in SiHD3 : internal coordinate force field, ab initio dipole moment surfaces, and band intensities

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