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International Journal of Quantum Chemistry

Volumn 115, Issue 15, 2015, Pages 948-982

Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

(3) Piccardo, Matteo a Bloino, Julien a,b Barone, Vincenzo a

a SCUOLA NORMALE SUPERIORE (Italy)

b CNR (Italy)

Author keywords

anharmonic resonances; anharmonicity; generalized vibrational perturbation theory; symmetric molecules; VPT2

Indexed keywords

COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY; HAMILTONIANS; OSCILLATORS (MECHANICAL); POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY; RIGID ROTORS;

ANHARMONIC RESONANCE; ANHARMONICITIES; SYMMETRIC MOLECULES; VIBRATIONAL PERTURBATION THEORY; VPT2;

PERTURBATION TECHNIQUES;

EID: 84931571749 PISSN: 00207608 EISSN: 1097461X Source Type: Journal
DOI: 10.1002/qua.24931 Document Type: Article

Times cited : (105)

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