SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES OF HFH

被引：12

作者：

BALASUBRAMANIAN, K ^{[1
]}

DAS, KK ^{[1
]}

机构：

[1] UNIV N BENGAL,DEPT CHEM,DARJEELING 734430,INDIA

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1991年 / 145卷 / 01期

关键词：

D O I：

10.1016/0022-2852(91)90358-H

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Complete active space multiconfiguration self-consistent field (CAS-MCSFC) followed by full second-roder CI (SOCI) and relativistic configuration interaction (RCI) including spin-orbit coupling calculations are carried out on 14 λ-s and 10 ω-ω states of HfH. The spectroscopic constants (re, Te, ωe, μe, De) of these states are computed. The potential energy curves of these states are also reported. We find several electronic transitions in the IR-UV regions for HfH which are yet to be observed. The ground state of HfH is found to be a 3 2 state (82% 2Δ, 8% 2Π) with re = 1.854 A ̊, ωe = 1704 cm-1 and μe = 0.66 D. The spin-orbit effects are found to be very significant for HfH. © 1991.

引用

页码：142 / 150

页数：9

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