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Four-dimensional dipole moment surfaces and local mode vibrational band intensities of GeH4

MPG-Autoren
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Lin,  Hai
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Zitation

He, S.-G., Lin, H., Thiel, W., & Zhu, Q.-S. (2001). Four-dimensional dipole moment surfaces and local mode vibrational band intensities of GeH4. Chemical Physics Letters, 349(1-2), 131-136. doi:10.1016/S0009-2614(01)01179-4.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0023-CC4B-9
Zusammenfassung
The local mode vibrational band intensities of GeH4 were calculated employing four-dimensional dipole moment surfaces (DMS) and local mode potential energy surfaces. Two kinds of DMS were tested: purely ab initio DMS from coupled cluster CCSD(T) calculations and effective DMS where selected higher-order terms in the former were optimized by fitting experimental intensities. Both DMS reproduce the intensities for transitions below 6500 cm−1well. The effective DMS leads to better agreement for higher excitations and reproduces the intensity anomaly in the fourth local mode manifold.