A Story of Quantum Chemistry: From Research on Energy Transfer Mechanism in Collisions of the H2 1Σu+ Excited State, to the Identification and Calculation of Novel Light Molecules that Hold Hydrogen in Molecular Form

被引：1

作者：

Nicolaides, Cleanthes A. ^{[1
]}

机构：

[1] Natl Hellen Res Fdn, Inst Theoret & Phys Chem, 48 Vasileos Constantinou Ave, GR-11635 Athens, Greece

来源：

INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2015 (ICCMSE 2015) | 2015年 / 1702卷

关键词：

Intramolecular charge transfer; Trapping of molecular energy in local minima; Non-classical hydrogen complexes; Computational Quantum Chemistry; CHEMICAL-REACTIONS;

D O I：

10.1063/1.4938812

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The 'story' consists of a series of theoretical and computational results, starting in the early 1980s, concerning unusual circumstances of bonding involving local minima of potential energy surfaces and, mainly, regions of avoided, or almost avoided, intersections at extraordinary geometries, between a repulsive ground state and a bound first excited singlet state of the same symmetry. The results have led to the prediction of novel neutral or charged light molecules, including 'non-classical hydrogen complexes', such as H-2 - -BeO and H-2 - -Si2F3.

引用

页数：4