Accurate multimode vibrational calculations using a B-spline basis: Theory, tests and application to dioxirane and diazirinone

Molecular Physics

Volumn 109, Issue 5, 2011, Pages 673-685

  Toffoli, Daniele ^a   Sparta, Manuel ^b   Christiansen, Ove ^b  

^a MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

^b AARHUS UNIVERSITY   (Denmark)

Author keywords

B splines; basis; Lanczos; vibrational

Indexed keywords

ADAPTIVE PROCEDURE; ANHARMONIC; B SPLINE FUNCTIONS; B SPLINES; B-SPLINE BASIS; BASIS; BASIS FUNCTIONS; BASIS SETS; EXPERIMENTAL CHARACTERIZATION; GAUSSIAN BASIS SETS; GAUSSIANS; HARMONIC OSCILLATORS; ITERATIVE FASHION; LANCZOS; MINIMAL SUPPORTS; MODEL POTENTIAL; MULTIMODES; VIBRATIONAL; VIBRATIONAL CALCULATIONS; VIBRATIONAL STATE; VIBRATIONAL WAVE FUNCTIONS;

HARMONIC FUNCTIONS; OSCILLATORS (ELECTRONIC); OSCILLATORS (MECHANICAL); POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SHIP PROPELLERS; SURFACE PHENOMENA; WAVE FUNCTIONS;

SPLINES;

EID: 79952667982     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.547522     Document Type: Article

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