期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 12, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3637629
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资金
- International Max Planck Research School of Advanced Photon Science
A new hierarchical expansion of the kinetic energy operator in curvilinear coordinates is presented and modified vibrational self-consistent field (VSCF) equations are derived including all kinematic effects within the mean field approximation. The new concept for the kinetic energy operator is based on many-body expansions for all G matrix elements and its determinant. As a test application VSCF computations were performed on the H2O2 molecule using an analytic potential (PCPSDE) and different hierarchical approximations for the kinetic energy operator. The results indicate that coordinate-dependent reduced masses account for the largest part of the kinetic energy. Neither kinematic couplings nor derivatives of the G matrix nor its determinant had significant effects on the VSCF energies. Only the zero-point value of the pseudopotential yields an offset to absolute energies which, however, is irrelevant for spectroscopic problems. (C) 2011 American Institute of Physics. [doi:10.1063/1.3637629]
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