Anharmonic treatment of vibrational resonance polyads-the diborane: a critical case for numerical methods

被引：10

作者：

Begue, Didier ^{[1
]}

Pouchan, Claude ^{[1
]}

Guillemin, Jean-Claude ^{[2
]}

Benidar, Abdessamad ^{[3
]}

机构：

[1] Univ Pau & Pays Adour, Equipe Chim Phys ECP, Inst Pluridisciplinaire Environm & Mat IPREM, CNRS UMR 5254, F-64053 Pau 9, France

[2] CNRS, UMR 6226, CNRS ENSCR, Ecole Natl Super Chim Rennes, F-35708 Rennes 7, France

[3] Univ Rennes 1, Inst Phys Rennes, CNRS, UMR 6251, F-35042 Rennes, France

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2012年 / 131卷 / 03期

关键词：

Resolution of the vibrational Schrodinger equation; Variational approach; Mechanical and electrical anharmonicities; Diborane; Resonance polyads; SELF-CONSISTENT-FIELD; PARRINELLO MOLECULAR-DYNAMICS; RESOLUTION INFRARED-SPECTRUM; PERTURBATION-THEORY; POTENTIAL FUNCTION; FERMI RESONANCE; WAVE-FUNCTIONS; FORCE-FIELD; WATER DIMER; BASIS-SET;

D O I：

10.1007/s00214-012-1122-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Based on accurate computational results, the IR spectra of diborane B2H6 and its deuterated derivative B2D6 were experimentally revisited to reconsider or complete their band assignments. A pure, variational approach, developed in both mechanical and electrical anharmonicities, was applied to study the diborane molecule for which many uncertainties remain in the spectral IR assignment. This work, together with all the experiments on this system over recent decades, shows the difficulty of interpreting the spectral data, making it a "benchmark" ideal for testing the mathematical approaches for the implementation of vibrational codes.

引用

页码：1 / 11

页数：11

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