INFRARED-SPECTRA OF NITROSYL CYANIDE AND 8 ISOTOPICALLY SUBSTITUTED SPECIES - GENERAL HARMONIC FORCE-FIELD DETERMINED FROM EXPERIMENTAL-DATA AND AB-INITIO CALCULATIONS

被引：36

作者：

BAK, B ^{[1
]}

NICOLAISEN, FM ^{[1
]}

NIELSEN, OJ ^{[1
]}

SKAARUP, S ^{[1
]}

机构：

[1] TECH UNIV DENMARK,PHYS LAB 3,DK-2800 LYNGBY,DENMARK

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1979年 / 51卷 / 01期

关键词：

D O I：

10.1016/0022-2860(79)80265-3

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：

Infrared gas phase spectra of ONCN, ONC15N, ON13CN, O15NCN, 18ONCN, O15NC15N, O15N13CN, 18ONC15N and 18ON13CN have been recorded. A general harmonic force field (with six constraints) has been derived based on the assigned fundamental vibration frequencies and checked by calculation of experimental values for centrifugal distortion constants, a Coriolis coupling constant and the inertial defect. The harmonic force field of a fully optimized structure of ONCN as found by the Pulay force method is reported and compared to the experimental force field. No essential disagreements were found. © 1979.

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页码：17 / 26

页数：10

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