ON THE BONDING OF LA+ AND LA-2+ TO C2H2, C2H4, AND C3H6

被引：44

作者：

ROSI, M ^{[1
]}

BAUSCHLICHER, CW ^{[1
]}

机构：

[1] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 02期

关键词：

D O I：

10.1016/0009-2614(90)87274-U

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：

The interaction of La+ and La2+ with C2H2, C2H4, and C3H6 is studied using electronic structure calculations that include correlation. The calculations show that the bonding in the dication is electrostatic in origin, and the computed binding energies are in good agreement with experiment. The La+ forms two chemical bonds with the hydrocarbons. Since the π bond is weaker for C2H2 than C2H4, the La+C2H2 binding energy is larger than for La+C2H4. LaC3H6+ rearranges to yield a stronger bond than in LaC2H4+ even though both hydrocarbons have a double bond. © 1990.

引用

页码：189 / 194

页数：6

共 11 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].