首页|Vibronic effect study of1A2 state of H2O and D2O

Vibronic effect study of1A2 state of H2O and D2O

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The generalized oscillator strengths of the dipole-forbidden excitations of the 1A2 of H2O and D2O were calculated with the time dependent density functional theory,by taking into account the vibronic effect.It is found that the vibronic effect converts the dipole-forbidden excitation of the 1A2 into a dipole-allowed one,which enhances the intensities of the corresponding generalized oscillator strength in the small squared momentum transfer region.The present investigation shows that the vibronic effect of H2O is slightly stronger than that of D2O,which exhibits a clear isotopic effect.

waterheavy watergeneralized oscillator strengthvibronic effectisotope effect

张倍源、王礼涵、朱剑辉、徐卫青、马子茹、赵小利、吴勇、朱林繁

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Department of Modern Physics,University of Science and Technology of China,Hefei 230026,China

Center for Transformative Science,ShanghaiTech University,Shanghai 201210,China

Department of Physics,Yantai University,Yantai 264005,China

Institute of Applied Physics and Computational Mathematics,Beijing 100088,China

School of Physics and Information Technology,Shaanxi Normal University,Xi,an 710119,China

HEDPS,Center for Applied Physics and Technology,Peking University,Beijing 100084,China

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国家自然科学基金国家自然科学基金国家自然科学基金

123340101217425911604003

2024

中国物理B(英文版)
中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI
影响因子:0.995
ISSN:1674-1056
年,卷(期):2024.33(5)
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