SCF POTENTIAL-ENERGY CURVES OF CN+ - IDENTITY OF GROUND-STATE

被引：16

作者：

WU, AA

机构：

[1] Fakultät für Physik, Universität Freiburg

来源：

CHEMICAL PHYSICS LETTERS | 1978年 / 59卷 / 03期

关键词：

D O I：

10.1016/0009-2614(78)85019-2

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：

SCF potential curves are reported for 1Σ+, 1Π, 1Δ, 3Σ+, 3Π and 3Σ- states of CN+. A gaussian-lobe basis set is employed. Considering the correlation energy difference, the 3Π-1Π separation is predicted to be 1.36 ± 0.2 eV. This suggests the 3Π as the ground state, lying 0.33 ± 0.2 eV below the a 1Σ+ state. © 1978.

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页码：457 / 460

页数：4

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