CALCULATION OF THE HYPERFINE SPLITTING CONSTANTS FOR THE GROUND AND EXCITED-STATES OF NH2 RADICAL

被引：7

作者：

NAKATSUJI, H

IZAWA, M

机构：

[1] INST FUNDAMENTAL CHEM,KYOTO 606,JAPAN

[2] HITACHI LTD,PROD ENGN RES LAB,TOTSUKA KU,YOKOHAMA 244,JAPAN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 01期

关键词：

D O I：

10.1063/1.463588

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：

Hyperfine splitting constants of the ground B-2(1) and excited 2A1 states of NH2 radical are calculated by the symmetry adapted cluster-configuration interaction method with the use of the basis set which satisfies the cusp condition at the position of the nucleus. The calculated values compare well with the experimental values when the vibrational effects are considered for the 2A1 state. The nature of the vibrational wave functions for the double well 2A1 potential is discussed in some detail.

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页码：435 / 439

页数：5

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