ON THE COMPUTATION OF RO-VIBRATIONAL ENERGY-LEVELS OF TRIATOMIC-MOLECULES

被引：42

作者：

SCHWENKE, DW

机构：

[1] NASA Ames Research Center, Moffett Field, CA 94035

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1992年 / 70卷 / 01期

关键词：

D O I：

10.1016/0010-4655(92)90086-E

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We describe a new code for computing ro-vibrational energy levels for general triatomic molecules. The numerical implementation is discussed in detail and sample results are given for the water molecule. The method is capable of very high accuracy with little difficulty.

引用

页码：1 / 14

页数：14

共 18 条

[1] SELF-CONSISTENT FIELD ENERGIES AND WAVEFUNCTIONS FOR COUPLED OSCILLATORS
BOWMAN, JM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (02) : 608 - 610
[2] BAND ORIGINS FOR WATER UP TO 22000 CM-1 - A COMPARISON OF SPECTROSCOPICALLY DETERMINED POTENTIAL-ENERGY SURFACES
FERNLEY, JA
MILLER, S
TENNYSON, J
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1991, 150 (02) : 597 - 609
[3] THE POTENTIAL-ENERGY SURFACE FOR THE ELECTRONIC GROUND-STATE OF THE WATER MOLECULE DETERMINED FROM EXPERIMENTAL-DATA USING A VARIATIONAL APPROACH
JENSEN, P
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1989, 133 (02) : 438 - 460
[4] ADIABATIC SEPARATIONS OF STRETCHING AND BENDING VIBRATIONS - APPLICATION TO H2O
JOHNSON, BR
REINHARDT, WP
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (08) : 4538 - 4556
[5] NUMERICAL-SOLUTION OF ANGULAR WAVE-EQUATIONS
JOHNSON, BR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) : 574 - 584
[6] Mills I., 1988, QUANTITIES UNITS SYM
[7] VIBRATIONAL LEVELS OF A DIATOMIC MOLECULE
RUSH, DG
[J]. TRANSACTIONS OF THE FARADAY SOCIETY, 1968, 64 (548P): : 2013 - &
[8] SACK RA, 1972, NUMER MATH, V18, P465
[9] SCHWENKE D, IN PRESS J CHEM PHYS
[10] SCHWENKE DW, 1989, NATO ADV SCI I C-MAT, V277, P131

← 1 2 →