Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules
Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 6117857
- Report Number(s):
- LBL-23710; ON: DE87014691
- Resource Relation:
- Other Information: Thesis. Portions of this document are illegible in microfiche products
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
POLYATOMIC MOLECULES
ROTATIONAL STATES
VIBRATIONAL STATES
ANHARMONIC OSCILLATORS
EIGENFREQUENCY
EXPERIMENTAL DATA
SELF-CONSISTENT FIELD
SYMMETRY
THEORETICAL DATA
DATA
ELECTRONIC EQUIPMENT
ENERGY LEVELS
EQUIPMENT
EXCITED STATES
INFORMATION
MOLECULES
NUMERICAL DATA
OSCILLATORS
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory